N-aminohydroxylamine;8-chloro-N-[3-(5-cyclopropylpyrazin-2-yl)-5-fluorophenyl]-N-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;7-chloro-N-(3-fluoro-5-iodophenyl)-2-hydrazinyl-N-(trifluoromethyl)quinazolin-4-amine;8-chloro-N-(3-fluoro-5-iodophenyl)-N-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;2,7-dichloro-N-(3-fluoro-5-iodophenyl)-N-(trifluoromethyl)quinazolin-4-amine;3-fluoro-5-iodoaniline;1-fluoro-3-iodo-5-isothiocyanatobenzene;methane;2,4,7-trichloroquinazoline

C91H55Cl8F18I5N26OS — CID 167699775

IUPACN-aminohydroxylamine;8-chloro-N-[3-(5-cyclopropylpyrazin-2-yl)-5-fluorophenyl]-N-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;7-chloro-N-(3-fluoro-5-iodophenyl)-2-hydrazinyl-N-(trifluoromethyl)quinazolin-4-amine;8-chloro-N-(3-fluoro-5-iodophenyl)-N-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;2,7-dichloro-N-(3-fluoro-5-iodophenyl)-N-(trifluoromethyl)quinazolin-4-amine;3-fluoro-5-iodoaniline;1-fluoro-3-iodo-5-isothiocyanatobenzene;methane;2,4,7-trichloroquinazoline
SMILESC.Clc1ccc2c(Cl)nc(Cl)nc2c1.Fc1cc(-c2cnc(C3CC3)cn2)cc(N(c2nc3nncn3c3cc(Cl)ccc23)C(F)(F)F)c1.Fc1cc(I)cc(N(c2nc(Cl)nc3cc(Cl)ccc23)C(F)(F)F)c1.Fc1cc(I)cc(N(c2nc3nncn3c3cc(Cl)ccc23)C(F)(F)F)c1.Fc1cc(I)cc(N=C=S)c1.NNO.NNc1nc(N(c2cc(F)cc(I)c2)C(F)(F)F)c2ccc(Cl)cc2n1.Nc1cc(F)cc(I)c1
InChIInChI=1S/C23H14ClF4N7.C16H7ClF4IN5.C15H6Cl2F4IN3.C15H9ClF4IN5.C8H3Cl3N2.C7H3FINS.C6H5FIN.CH4.H4N2O/c24-14-3-4-17-20(7-14)34-11-31-33-22(34)32-21(17)35(23(26,27)28)16-6-13(5-15(25)8-16)19-10-29-18(9-30-19)12-1-2-12;17-8-1-2-12-13(3-8)26-7-23-25-15(26)24-14(12)27(16(19,20)21)11-5-9(18)4-10(22)6-11;16-7-1-2-11-12(3-7)23-14(17)24-13(11)25(15(19,20)21)10-5-8(18)4-9(22)6-10;16-7-1-2-11-12(3-7)23-14(25-22)24-13(11)26(15(18,19)20)10-5-8(17)4-9(21)6-10;9-4-1-2-5-6(3-4)12-8(11)13-7(5)10;8-5-1-6(9)3-7(2-5)10-4-11;7-4-1-5(8)3-6(9)2-4;;1-2-3/h3-12H,1-2H2;1-7H;1-6H;1-6H,22H2,(H,23,24,25);1-3H;1-3H;1-3H,9H2;1H4;2-3H,1H2
InChIKeyYEWKIOMDANFJCJ-UHFFFAOYSA-N
MW2820.80 g/mol
LogP30.95
Rot. Bonds12

About N-aminohydroxylamine;8-chloro-N-[3-(5-cyclopropylpyrazin-2-yl)-5-fluorophenyl]-N-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;7-chloro-N-(3-fluoro-5-iodophenyl)-2-hydrazinyl-N-(trifluoromethyl)quinazolin-4-amine;8-chloro-N-(3-fluoro-5-iodophenyl)-N-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;2,7-dichloro-N-(3-fluoro-5-iodophenyl)-N-(trifluoromethyl)quinazolin-4-amine;3-fluoro-5-iodoaniline;1-fluoro-3-iodo-5-isothiocyanatobenzene;methane;2,4,7-trichloroquinazoline

N-aminohydroxylamine;8-chloro-N-[3-(5-cyclopropylpyrazin-2-yl)-5-fluorophenyl]-N-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;7-chloro-N-(3-fluoro-5-iodophenyl)-2-hydrazinyl-N-(trifluoromethyl)quinazolin-4-amine;8-chloro-N-(3-fluoro-5-iodophenyl)-N-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;2,7-dichloro-N-(3-fluoro-5-iodophenyl)-N-(trifluoromethyl)quinazolin-4-amine;3-fluoro-5-iodoaniline;1-fluoro-3-iodo-5-isothiocyanatobenzene;methane;2,4,7-trichloroquinazoline (PubChem CID 167699775) has the molecular formula C91H55Cl8F18I5N26OS and a molecular weight of 2820.80 g/mol. Its IUPAC name is N-aminohydroxylamine;8-chloro-N-[3-(5-cyclopropylpyrazin-2-yl)-5-fluorophenyl]-N-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;7-chloro-N-(3-fluoro-5-iodophenyl)-2-hydrazinyl-N-(trifluoromethyl)quinazolin-4-amine;8-chloro-N-(3-fluoro-5-iodophenyl)-N-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;2,7-dichloro-N-(3-fluoro-5-iodophenyl)-N-(trifluoromethyl)quinazolin-4-amine;3-fluoro-5-iodoaniline;1-fluoro-3-iodo-5-isothiocyanatobenzene;methane;2,4,7-trichloroquinazoline.

Molecular Properties

Compound NameN-aminohydroxylamine;8-chloro-N-[3-(5-cyclopropylpyrazin-2-yl)-5-fluorophenyl]-N-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;7-chloro-N-(3-fluoro-5-iodophenyl)-2-hydrazinyl-N-(trifluoromethyl)quinazolin-4-amine;8-chloro-N-(3-fluoro-5-iodophenyl)-N-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;2,7-dichloro-N-(3-fluoro-5-iodophenyl)-N-(trifluoromethyl)quinazolin-4-amine;3-fluoro-5-iodoaniline;1-fluoro-3-iodo-5-isothiocyanatobenzene;methane;2,4,7-trichloroquinazoline
PubChem CID167699775
Molecular FormulaC91H55Cl8F18I5N26OS
Molecular Weight2820.80 g/mol
Exact Mass2815.72
IUPAC NameN-aminohydroxylamine;8-chloro-N-[3-(5-cyclopropylpyrazin-2-yl)-5-fluorophenyl]-N-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;7-chloro-N-(3-fluoro-5-iodophenyl)-2-hydrazinyl-N-(trifluoromethyl)quinazolin-4-amine;8-chloro-N-(3-fluoro-5-iodophenyl)-N-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;2,7-dichloro-N-(3-fluoro-5-iodophenyl)-N-(trifluoromethyl)quinazolin-4-amine;3-fluoro-5-iodoaniline;1-fluoro-3-iodo-5-isothiocyanatobenzene;methane;2,4,7-trichloroquinazoline
SMILESC.Clc1ccc2c(Cl)nc(Cl)nc2c1.Fc1cc(-c2cnc(C3CC3)cn2)cc(N(c2nc3nncn3c3cc(Cl)ccc23)C(F)(F)F)c1.Fc1cc(I)cc(N(c2nc(Cl)nc3cc(Cl)ccc23)C(F)(F)F)c1.Fc1cc(I)cc(N(c2nc3nncn3c3cc(Cl)ccc23)C(F)(F)F)c1.Fc1cc(I)cc(N=C=S)c1.NNO.NNc1nc(N(c2cc(F)cc(I)c2)C(F)(F)F)c2ccc(Cl)cc2n1.Nc1cc(F)cc(I)c1
InChIInChI=1S/C23H14ClF4N7.C16H7ClF4IN5.C15H6Cl2F4IN3.C15H9ClF4IN5.C8H3Cl3N2.C7H3FINS.C6H5FIN.CH4.H4N2O/c24-14-3-4-17-20(7-14)34-11-31-33-22(34)32-21(17)35(23(26,27)28)16-6-13(5-15(25)8-16)19-10-29-18(9-30-19)12-1-2-12;17-8-1-2-12-13(3-8)26-7-23-25-15(26)24-14(12)27(16(19,20)21)11-5-9(18)4-10(22)6-11;16-7-1-2-11-12(3-7)23-14(17)24-13(11)25(15(19,20)21)10-5-8(18)4-9(22)6-10;16-7-1-2-11-12(3-7)23-14(25-22)24-13(11)26(15(18,19)20)10-5-8(17)4-9(21)6-10;9-4-1-2-5-6(3-4)12-8(11)13-7(5)10;8-5-1-6(9)3-7(2-5)10-4-11;7-4-1-5(8)3-6(9)2-4;;1-2-3/h3-12H,1-2H2;1-7H;1-6H;1-6H,22H2,(H,23,24,25);1-3H;1-3H;1-3H,9H2;1H4;2-3H,1H2
InChIKeyYEWKIOMDANFJCJ-UHFFFAOYSA-N
XLogP30.95
TPSA336.95 Ų
H-Bond Donors6
H-Bond Acceptors28
Rotatable Bonds12
Heavy Atoms150
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002820.80
LogP ≤ 530.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze N-aminohydroxylamine;8-chloro-N-[3-(5-cyclopropylpyrazin-2-yl)-5-fluorophenyl]-N-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;7-chloro-N-(3-fluoro-5-iodophenyl)-2-hydrazinyl-N-(trifluoromethyl)quinazolin-4-amine;8-chloro-N-(3-fluoro-5-iodophenyl)-N-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;2,7-dichloro-N-(3-fluoro-5-iodophenyl)-N-(trifluoromethyl)quinazolin-4-amine;3-fluoro-5-iodoaniline;1-fluoro-3-iodo-5-isothiocyanatobenzene;methane;2,4,7-trichloroquinazoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-aminohydroxylamine;8-chloro-N-[3-(5-cyclopropylpyrazin-2-yl)-5-fluorophenyl]-N-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;7-chloro-N-(3-fluoro-5-iodophenyl)-2-hydrazinyl-N-(trifluoromethyl)quinazolin-4-amine;8-chloro-N-(3-fluoro-5-iodophenyl)-N-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;2,7-dichloro-N-(3-fluoro-5-iodophenyl)-N-(trifluoromethyl)quinazolin-4-amine;3-fluoro-5-iodoaniline;1-fluoro-3-iodo-5-isothiocyanatobenzene;methane;2,4,7-trichloroquinazoline?
The IUPAC name of N-aminohydroxylamine;8-chloro-N-[3-(5-cyclopropylpyrazin-2-yl)-5-fluorophenyl]-N-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;7-chloro-N-(3-fluoro-5-iodophenyl)-2-hydrazinyl-N-(trifluoromethyl)quinazolin-4-amine;8-chloro-N-(3-fluoro-5-iodophenyl)-N-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;2,7-dichloro-N-(3-fluoro-5-iodophenyl)-N-(trifluoromethyl)quinazolin-4-amine;3-fluoro-5-iodoaniline;1-fluoro-3-iodo-5-isothiocyanatobenzene;methane;2,4,7-trichloroquinazoline (CID 167699775) is N-aminohydroxylamine;8-chloro-N-[3-(5-cyclopropylpyrazin-2-yl)-5-fluorophenyl]-N-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;7-chloro-N-(3-fluoro-5-iodophenyl)-2-hydrazinyl-N-(trifluoromethyl)quinazolin-4-amine;8-chloro-N-(3-fluoro-5-iodophenyl)-N-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;2,7-dichloro-N-(3-fluoro-5-iodophenyl)-N-(trifluoromethyl)quinazolin-4-amine;3-fluoro-5-iodoaniline;1-fluoro-3-iodo-5-isothiocyanatobenzene;methane;2,4,7-trichloroquinazoline.
What is the SMILES notation for N-aminohydroxylamine;8-chloro-N-[3-(5-cyclopropylpyrazin-2-yl)-5-fluorophenyl]-N-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;7-chloro-N-(3-fluoro-5-iodophenyl)-2-hydrazinyl-N-(trifluoromethyl)quinazolin-4-amine;8-chloro-N-(3-fluoro-5-iodophenyl)-N-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;2,7-dichloro-N-(3-fluoro-5-iodophenyl)-N-(trifluoromethyl)quinazolin-4-amine;3-fluoro-5-iodoaniline;1-fluoro-3-iodo-5-isothiocyanatobenzene;methane;2,4,7-trichloroquinazoline?
The canonical SMILES for N-aminohydroxylamine;8-chloro-N-[3-(5-cyclopropylpyrazin-2-yl)-5-fluorophenyl]-N-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;7-chloro-N-(3-fluoro-5-iodophenyl)-2-hydrazinyl-N-(trifluoromethyl)quinazolin-4-amine;8-chloro-N-(3-fluoro-5-iodophenyl)-N-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;2,7-dichloro-N-(3-fluoro-5-iodophenyl)-N-(trifluoromethyl)quinazolin-4-amine;3-fluoro-5-iodoaniline;1-fluoro-3-iodo-5-isothiocyanatobenzene;methane;2,4,7-trichloroquinazoline is C.Clc1ccc2c(Cl)nc(Cl)nc2c1.Fc1cc(-c2cnc(C3CC3)cn2)cc(N(c2nc3nncn3c3cc(Cl)ccc23)C(F)(F)F)c1.Fc1cc(I)cc(N(c2nc(Cl)nc3cc(Cl)ccc23)C(F)(F)F)c1.Fc1cc(I)cc(N(c2nc3nncn3c3cc(Cl)ccc23)C(F)(F)F)c1.Fc1cc(I)cc(N=C=S)c1.NNO.NNc1nc(N(c2cc(F)cc(I)c2)C(F)(F)F)c2ccc(Cl)cc2n1.Nc1cc(F)cc(I)c1.
What is the InChIKey of N-aminohydroxylamine;8-chloro-N-[3-(5-cyclopropylpyrazin-2-yl)-5-fluorophenyl]-N-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;7-chloro-N-(3-fluoro-5-iodophenyl)-2-hydrazinyl-N-(trifluoromethyl)quinazolin-4-amine;8-chloro-N-(3-fluoro-5-iodophenyl)-N-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;2,7-dichloro-N-(3-fluoro-5-iodophenyl)-N-(trifluoromethyl)quinazolin-4-amine;3-fluoro-5-iodoaniline;1-fluoro-3-iodo-5-isothiocyanatobenzene;methane;2,4,7-trichloroquinazoline?
The InChIKey is YEWKIOMDANFJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClF4N7.C16H7ClF4IN5.C15H6Cl2F4IN3.C15H9ClF4IN5.C8H3Cl3N2.C7H3FINS.C6H5FIN.CH4.H4N2O/c24-14-3-4-17-20(7-14)34-11-31-33-22(34)32-21(17)35(23(26,27)28)16-6-13(5-15(25)8-16)19-10-29-18(9-30-19)12-1-2-12;17-8-1-2-12-13(3-8)26-7-23-25-15(26)24-14(12)27(16(19,20)21)11-5-9(18)4-10(22)6-11;16-7-1-2-11-12(3-7)23-14(17)24-13(11)25(15(19,20)21)10-5-8(18)4-9(22)6-10;16-7-1-2-11-12(3-7)23-14(25-22)24-13(11)26(15(18,19)20)10-5-8(17)4-9(21)6-10;9-4-1-2-5-6(3-4)12-8(11)13-7(5)10;8-5-1-6(9)3-7(2-5)10-4-11;7-4-1-5(8)3-6(9)2-4;;1-2-3/h3-12H,1-2H2;1-7H;1-6H;1-6H,22H2,(H,23,24,25);1-3H;1-3H;1-3H,9H2;1H4;2-3H,1H2.
What are the key properties of N-aminohydroxylamine;8-chloro-N-[3-(5-cyclopropylpyrazin-2-yl)-5-fluorophenyl]-N-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;7-chloro-N-(3-fluoro-5-iodophenyl)-2-hydrazinyl-N-(trifluoromethyl)quinazolin-4-amine;8-chloro-N-(3-fluoro-5-iodophenyl)-N-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;2,7-dichloro-N-(3-fluoro-5-iodophenyl)-N-(trifluoromethyl)quinazolin-4-amine;3-fluoro-5-iodoaniline;1-fluoro-3-iodo-5-isothiocyanatobenzene;methane;2,4,7-trichloroquinazoline?
N-aminohydroxylamine;8-chloro-N-[3-(5-cyclopropylpyrazin-2-yl)-5-fluorophenyl]-N-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;7-chloro-N-(3-fluoro-5-iodophenyl)-2-hydrazinyl-N-(trifluoromethyl)quinazolin-4-amine;8-chloro-N-(3-fluoro-5-iodophenyl)-N-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;2,7-dichloro-N-(3-fluoro-5-iodophenyl)-N-(trifluoromethyl)quinazolin-4-amine;3-fluoro-5-iodoaniline;1-fluoro-3-iodo-5-isothiocyanatobenzene;methane;2,4,7-trichloroquinazoline has a molecular weight of 2820.80 g/mol, XLogP of 30.95, 12 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for N-aminohydroxylamine;8-chloro-N-[3-(5-cyclopropylpyrazin-2-yl)-5-fluorophenyl]-N-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;7-chloro-N-(3-fluoro-5-iodophenyl)-2-hydrazinyl-N-(trifluoromethyl)quinazolin-4-amine;8-chloro-N-(3-fluoro-5-iodophenyl)-N-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;2,7-dichloro-N-(3-fluoro-5-iodophenyl)-N-(trifluoromethyl)quinazolin-4-amine;3-fluoro-5-iodoaniline;1-fluoro-3-iodo-5-isothiocyanatobenzene;methane;2,4,7-trichloroquinazoline is sourced from PubChem (CID 167699775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).