N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;3-methyl-3-methylsulfonylbut-1-yne

C44H41BrCl2N10O4S2 — CID 167659823

IUPACN-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;3-methyl-3-methylsulfonylbut-1-yne
SMILESC#CC(C)(C)S(C)(=O)=O.CN(c1cccc(Br)c1)c1nc2nncn2c2cc(Cl)ccc12.CN(c1cccc(C#CC(C)(C)S(C)(=O)=O)c1)c1nc2nncn2c2cc(Cl)ccc12
InChIInChI=1S/C22H20ClN5O2S.C16H11BrClN5.C6H10O2S/c1-22(2,31(4,29)30)11-10-15-6-5-7-17(12-15)27(3)20-18-9-8-16(23)13-19(18)28-14-24-26-21(28)25-20;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;1-5-6(2,3)9(4,7)8/h5-9,12-14H,1-4H3;2-9H,1H3;1H,2-4H3
InChIKeyRUHCKAYUFYTOMG-UHFFFAOYSA-N
MW988.82 g/mol
LogP8.78
Rot. Bonds6

About N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;3-methyl-3-methylsulfonylbut-1-yne

N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;3-methyl-3-methylsulfonylbut-1-yne (PubChem CID 167659823) has the molecular formula C44H41BrCl2N10O4S2 and a molecular weight of 988.82 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-methyl-N-[3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;3-methyl-3-methylsulfonylbut-1-yne.

Molecular Properties

Compound NameN-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;3-methyl-3-methylsulfonylbut-1-yne
PubChem CID167659823
Molecular FormulaC44H41BrCl2N10O4S2
Molecular Weight988.82 g/mol
Exact Mass986.13
IUPAC NameN-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;3-methyl-3-methylsulfonylbut-1-yne
SMILESC#CC(C)(C)S(C)(=O)=O.CN(c1cccc(Br)c1)c1nc2nncn2c2cc(Cl)ccc12.CN(c1cccc(C#CC(C)(C)S(C)(=O)=O)c1)c1nc2nncn2c2cc(Cl)ccc12
InChIInChI=1S/C22H20ClN5O2S.C16H11BrClN5.C6H10O2S/c1-22(2,31(4,29)30)11-10-15-6-5-7-17(12-15)27(3)20-18-9-8-16(23)13-19(18)28-14-24-26-21(28)25-20;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;1-5-6(2,3)9(4,7)8/h5-9,12-14H,1-4H3;2-9H,1H3;1H,2-4H3
InChIKeyRUHCKAYUFYTOMG-UHFFFAOYSA-N
XLogP8.78
TPSA160.92 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500988.82
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;3-methyl-3-methylsulfonylbut-1-yne with MolForge

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Related Compounds

US11845723, Example 471
CID 156557500
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
N-(3-bromo-5-fluorophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(3-bromo-5-fluorophenyl)-2,7-dichloro-N-methylquinazolin-4-amine;2,4,7-trichloroquinazoline
CID 167535973

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-methyl-N-[3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;3-methyl-3-methylsulfonylbut-1-yne?
The IUPAC name of N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;3-methyl-3-methylsulfonylbut-1-yne (CID 167659823) is N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;3-methyl-3-methylsulfonylbut-1-yne.
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-methyl-N-[3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;3-methyl-3-methylsulfonylbut-1-yne?
The canonical SMILES for N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;3-methyl-3-methylsulfonylbut-1-yne is C#CC(C)(C)S(C)(=O)=O.CN(c1cccc(Br)c1)c1nc2nncn2c2cc(Cl)ccc12.CN(c1cccc(C#CC(C)(C)S(C)(=O)=O)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-methyl-N-[3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;3-methyl-3-methylsulfonylbut-1-yne?
The InChIKey is RUHCKAYUFYTOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O2S.C16H11BrClN5.C6H10O2S/c1-22(2,31(4,29)30)11-10-15-6-5-7-17(12-15)27(3)20-18-9-8-16(23)13-19(18)28-14-24-26-21(28)25-20;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;1-5-6(2,3)9(4,7)8/h5-9,12-14H,1-4H3;2-9H,1H3;1H,2-4H3.
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-methyl-N-[3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;3-methyl-3-methylsulfonylbut-1-yne?
N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;3-methyl-3-methylsulfonylbut-1-yne has a molecular weight of 988.82 g/mol, XLogP of 8.78, 6 rotatable bonds, 0 hydrogen bond donors, and 14 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-methyl-N-[3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;3-methyl-3-methylsulfonylbut-1-yne is sourced from PubChem (CID 167659823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).