7-chloro-N-(3,5-dimethoxyphenyl)-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine

C24H20ClN5O4S — CID 16956231

IUPAC7-chloro-N-(3,5-dimethoxyphenyl)-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine
SMILESCOc1cc(Nc2nc3c(S(=O)(=O)c4ccc(C)cc4)nnn3c3ccc(Cl)cc23)cc(OC)c1
InChIInChI=1S/C24H20ClN5O4S/c1-14-4-7-19(8-5-14)35(31,32)24-23-27-22(26-16-11-17(33-2)13-18(12-16)34-3)20-10-15(25)6-9-21(20)30(23)29-28-24/h4-13H,1-3H3,(H,26,27)
InChIKeyDZTITIBSEZWYTG-UHFFFAOYSA-N
MW509.98 g/mol
LogP4.83
Rot. Bonds6

About 7-chloro-N-(3,5-dimethoxyphenyl)-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine

7-chloro-N-(3,5-dimethoxyphenyl)-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine (PubChem CID 16956231) has the molecular formula C24H20ClN5O4S and a molecular weight of 509.98 g/mol. Its IUPAC name is 7-chloro-N-(3,5-dimethoxyphenyl)-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine.

Molecular Properties

Compound Name7-chloro-N-(3,5-dimethoxyphenyl)-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine
PubChem CID16956231
Molecular FormulaC24H20ClN5O4S
Molecular Weight509.98 g/mol
Exact Mass509.09
IUPAC Name7-chloro-N-(3,5-dimethoxyphenyl)-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine
SMILESCOc1cc(Nc2nc3c(S(=O)(=O)c4ccc(C)cc4)nnn3c3ccc(Cl)cc23)cc(OC)c1
InChIInChI=1S/C24H20ClN5O4S/c1-14-4-7-19(8-5-14)35(31,32)24-23-27-22(26-16-11-17(33-2)13-18(12-16)34-3)20-10-15(25)6-9-21(20)30(23)29-28-24/h4-13H,1-3H3,(H,26,27)
InChIKeyDZTITIBSEZWYTG-UHFFFAOYSA-N
XLogP4.83
TPSA107.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.98
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-(3,5-dimethoxyphenyl)-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine?
The IUPAC name of 7-chloro-N-(3,5-dimethoxyphenyl)-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine (CID 16956231) is 7-chloro-N-(3,5-dimethoxyphenyl)-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine.
What is the SMILES notation for 7-chloro-N-(3,5-dimethoxyphenyl)-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine?
The canonical SMILES for 7-chloro-N-(3,5-dimethoxyphenyl)-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine is COc1cc(Nc2nc3c(S(=O)(=O)c4ccc(C)cc4)nnn3c3ccc(Cl)cc23)cc(OC)c1.
What is the InChIKey of 7-chloro-N-(3,5-dimethoxyphenyl)-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine?
The InChIKey is DZTITIBSEZWYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN5O4S/c1-14-4-7-19(8-5-14)35(31,32)24-23-27-22(26-16-11-17(33-2)13-18(12-16)34-3)20-10-15(25)6-9-21(20)30(23)29-28-24/h4-13H,1-3H3,(H,26,27).
What are the key properties of 7-chloro-N-(3,5-dimethoxyphenyl)-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine?
7-chloro-N-(3,5-dimethoxyphenyl)-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine has a molecular weight of 509.98 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-(3,5-dimethoxyphenyl)-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine is sourced from PubChem (CID 16956231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).