7-(3-chlorophenyl)-N-(2,4-dimethylphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C22H22ClN5OS — CID 135817166

IUPAC7-(3-chlorophenyl)-N-(2,4-dimethylphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCSc1nc2n(n1)C(c1cccc(Cl)c1)C(C(=O)Nc1ccc(C)cc1C)=C(C)N2
InChIInChI=1S/C22H22ClN5OS/c1-12-8-9-17(13(2)10-12)25-20(29)18-14(3)24-21-26-22(30-4)27-28(21)19(18)15-6-5-7-16(23)11-15/h5-11,19H,1-4H3,(H,25,29)(H,24,26,27)
InChIKeyZIVBGRGBONFQJH-UHFFFAOYSA-N
MW439.97 g/mol
LogP5.20
Rot. Bonds4

About 7-(3-chlorophenyl)-N-(2,4-dimethylphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-(3-chlorophenyl)-N-(2,4-dimethylphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135817166) has the molecular formula C22H22ClN5OS and a molecular weight of 439.97 g/mol. Its IUPAC name is 7-(3-chlorophenyl)-N-(2,4-dimethylphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-(3-chlorophenyl)-N-(2,4-dimethylphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135817166
Molecular FormulaC22H22ClN5OS
Molecular Weight439.97 g/mol
Exact Mass439.12
IUPAC Name7-(3-chlorophenyl)-N-(2,4-dimethylphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCSc1nc2n(n1)C(c1cccc(Cl)c1)C(C(=O)Nc1ccc(C)cc1C)=C(C)N2
InChIInChI=1S/C22H22ClN5OS/c1-12-8-9-17(13(2)10-12)25-20(29)18-14(3)24-21-26-22(30-4)27-28(21)19(18)15-6-5-7-16(23)11-15/h5-11,19H,1-4H3,(H,25,29)(H,24,26,27)
InChIKeyZIVBGRGBONFQJH-UHFFFAOYSA-N
XLogP5.20
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.97
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-(3-chlorophenyl)-N-(2,4-dimethylphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-benzylsulfanyl-7-(3-chlorophenyl)-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135876698
(7S)-2-[(3-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136720018
(7S)-N-(2-methoxyphenyl)-5-methyl-7-(3-methylphenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135830531
(7S)-2-[(4-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136774265
(7S)-2-benzylsulfanyl-N-(2,4-dimethylphenyl)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136762450
(7S)-7-[2-(difluoromethoxy)phenyl]-N-(2,4-dimethylphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136878254
ethyl 7-(3-chlorophenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135572864
2-[(2-chlorophenyl)methylsulfanyl]-7-(3,4-dichlorophenyl)-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135663716
(7S)-7-(3-bromophenyl)-N-(2,4-dimethylphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136824912
methyl (7S)-7-(4-chlorophenyl)-6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 136761908
2-[(2-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135663370
(7R)-7-(3-chlorophenyl)-6-N-(2,4-dimethylphenyl)-3-N-(4-fluorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 136915762

Frequently Asked Questions

What is the IUPAC name of 7-(3-chlorophenyl)-N-(2,4-dimethylphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 7-(3-chlorophenyl)-N-(2,4-dimethylphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135817166) is 7-(3-chlorophenyl)-N-(2,4-dimethylphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-(3-chlorophenyl)-N-(2,4-dimethylphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 7-(3-chlorophenyl)-N-(2,4-dimethylphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CSc1nc2n(n1)C(c1cccc(Cl)c1)C(C(=O)Nc1ccc(C)cc1C)=C(C)N2.
What is the InChIKey of 7-(3-chlorophenyl)-N-(2,4-dimethylphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is ZIVBGRGBONFQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5OS/c1-12-8-9-17(13(2)10-12)25-20(29)18-14(3)24-21-26-22(30-4)27-28(21)19(18)15-6-5-7-16(23)11-15/h5-11,19H,1-4H3,(H,25,29)(H,24,26,27).
What are the key properties of 7-(3-chlorophenyl)-N-(2,4-dimethylphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
7-(3-chlorophenyl)-N-(2,4-dimethylphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 439.97 g/mol, XLogP of 5.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chlorophenyl)-N-(2,4-dimethylphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135817166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).