N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-(5-cyclopropylpyrazin-2-yl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C61H52BBrCl3N17O2 — CID 167596597

IUPACN-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-(5-cyclopropylpyrazin-2-yl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1cccc(-c2cnc(C3CC3)cn2)c1)c1nc2nncn2c2cc(Cl)ccc12.CN(c1cccc(B2OC(C)(C)C(C)(C)O2)c1)c1nc2nncn2c2cc(Cl)ccc12.CN(c1cccc(Br)c1)c1nc2nncn2c2cc(Cl)ccc12
InChIInChI=1S/C23H18ClN7.C22H23BClN5O2.C16H11BrClN5/c1-30(22-18-8-7-16(24)10-21(18)31-13-27-29-23(31)28-22)17-4-2-3-15(9-17)20-12-25-19(11-26-20)14-5-6-14;1-21(2)22(3,4)31-23(30-21)14-7-6-8-16(11-14)28(5)19-17-10-9-15(24)12-18(17)29-13-25-27-20(29)26-19;1-22(12-4-2-3-10(17)7-12)15-13-6-5-11(18)8-14(13)23-9-19-21-16(23)20-15/h2-4,7-14H,5-6H2,1H3;6-13H,1-5H3;2-9H,1H3
InChIKeyJDQYPOPAQRYEFO-UHFFFAOYSA-N
MW1252.28 g/mol
LogP13.49
Rot. Bonds9

About N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-(5-cyclopropylpyrazin-2-yl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-(5-cyclopropylpyrazin-2-yl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 167596597) has the molecular formula C61H52BBrCl3N17O2 and a molecular weight of 1252.28 g/mol. Its IUPAC name is N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-(5-cyclopropylpyrazin-2-yl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound NameN-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-(5-cyclopropylpyrazin-2-yl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID167596597
Molecular FormulaC61H52BBrCl3N17O2
Molecular Weight1252.28 g/mol
Exact Mass1249.28
IUPAC NameN-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-(5-cyclopropylpyrazin-2-yl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1cccc(-c2cnc(C3CC3)cn2)c1)c1nc2nncn2c2cc(Cl)ccc12.CN(c1cccc(B2OC(C)(C)C(C)(C)O2)c1)c1nc2nncn2c2cc(Cl)ccc12.CN(c1cccc(Br)c1)c1nc2nncn2c2cc(Cl)ccc12
InChIInChI=1S/C23H18ClN7.C22H23BClN5O2.C16H11BrClN5/c1-30(22-18-8-7-16(24)10-21(18)31-13-27-29-23(31)28-22)17-4-2-3-15(9-17)20-12-25-19(11-26-20)14-5-6-14;1-21(2)22(3,4)31-23(30-21)14-7-6-8-16(11-14)28(5)19-17-10-9-15(24)12-18(17)29-13-25-27-20(29)26-19;1-22(12-4-2-3-10(17)7-12)15-13-6-5-11(18)8-14(13)23-9-19-21-16(23)20-15/h2-4,7-14H,5-6H2,1H3;6-13H,1-5H3;2-9H,1H3
InChIKeyJDQYPOPAQRYEFO-UHFFFAOYSA-N
XLogP13.49
TPSA183.20 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds9
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001252.28
LogP ≤ 513.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-(5-cyclopropylpyrazin-2-yl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine with MolForge

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Related Compounds

N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-(3-ethynylphenyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-1,1,1-trifluoro-2-methylbut-3-yn-2-ol
CID 167701235
9-(3-Bromo-5-carbazol-9-ylphenyl)carbazole;deuterium monohydride;8-[3-[3,5-di(carbazol-9-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;8-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
CID 159245933
5-Bromo-4-chloropyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-7-yl)indol-3-yl]pyridin-3-amine;7-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-[1,2,4]triazolo[4,3-a]pyridine
CID 161172333
N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;1-[4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]phenyl]-4,4-dimethylpyrrolidin-2-one;4,4-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one
CID 167593769
N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-(4-morpholin-4-ylphenyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
CID 167636265
8-chloro-N-[3-[5-[(dimethylamino)methyl]pyrazin-2-yl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;5-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]pyrazine-2-carbaldehyde
CID 167679006
N-(3-bromo-5-fluorophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-(5-cyclopropylpyrazin-2-yl)-5-fluorophenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-fluoro-5-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-fluorophenyl]boronic acid
CID 167683532
3-bromo-N-ethylaniline;(3E)-N-(3-bromophenyl)-6-chloro-N-ethyl-3-hydrazinylidene-4H-isoquinolin-1-amine;N-(3-bromophenyl)-8-chloro-N-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(3-bromophenyl)-2,7-dichloro-N-ethylquinazolin-4-amine;8-chloro-N-[3-[6-(difluoromethyl)-3-pyridinyl]phenyl]-N-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;2-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2,4,7-trichloroquinazoline
CID 172964849

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-(5-cyclopropylpyrazin-2-yl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-(5-cyclopropylpyrazin-2-yl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 167596597) is N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-(5-cyclopropylpyrazin-2-yl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-(5-cyclopropylpyrazin-2-yl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-(5-cyclopropylpyrazin-2-yl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CN(c1cccc(-c2cnc(C3CC3)cn2)c1)c1nc2nncn2c2cc(Cl)ccc12.CN(c1cccc(B2OC(C)(C)C(C)(C)O2)c1)c1nc2nncn2c2cc(Cl)ccc12.CN(c1cccc(Br)c1)c1nc2nncn2c2cc(Cl)ccc12.
What is the InChIKey of N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-(5-cyclopropylpyrazin-2-yl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is JDQYPOPAQRYEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN7.C22H23BClN5O2.C16H11BrClN5/c1-30(22-18-8-7-16(24)10-21(18)31-13-27-29-23(31)28-22)17-4-2-3-15(9-17)20-12-25-19(11-26-20)14-5-6-14;1-21(2)22(3,4)31-23(30-21)14-7-6-8-16(11-14)28(5)19-17-10-9-15(24)12-18(17)29-13-25-27-20(29)26-19;1-22(12-4-2-3-10(17)7-12)15-13-6-5-11(18)8-14(13)23-9-19-21-16(23)20-15/h2-4,7-14H,5-6H2,1H3;6-13H,1-5H3;2-9H,1H3.
What are the key properties of N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-(5-cyclopropylpyrazin-2-yl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-(5-cyclopropylpyrazin-2-yl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 1252.28 g/mol, XLogP of 13.49, 9 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-(5-cyclopropylpyrazin-2-yl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 167596597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).