N-(3-chloro-4-methylphenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide

C20H16ClN5O2S — CID 135436990

IUPACN-(3-chloro-4-methylphenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nnc3[nH]c(=O)cc(-c4ccccc4)n23)cc1Cl
InChIInChI=1S/C20H16ClN5O2S/c1-12-7-8-14(9-15(12)21)22-18(28)11-29-20-25-24-19-23-17(27)10-16(26(19)20)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,22,28)(H,23,24,27)
InChIKeyIPPZZYWUDNHDSY-UHFFFAOYSA-N
MW425.90 g/mol
LogP3.78
Rot. Bonds5

About N-(3-chloro-4-methylphenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide

N-(3-chloro-4-methylphenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide (PubChem CID 135436990) has the molecular formula C20H16ClN5O2S and a molecular weight of 425.90 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
PubChem CID135436990
Molecular FormulaC20H16ClN5O2S
Molecular Weight425.90 g/mol
Exact Mass425.07
IUPAC NameN-(3-chloro-4-methylphenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nnc3[nH]c(=O)cc(-c4ccccc4)n23)cc1Cl
InChIInChI=1S/C20H16ClN5O2S/c1-12-7-8-14(9-15(12)21)22-18(28)11-29-20-25-24-19-23-17(27)10-16(26(19)20)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,22,28)(H,23,24,27)
InChIKeyIPPZZYWUDNHDSY-UHFFFAOYSA-N
XLogP3.78
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.90
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(3-chloro-4-methylphenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide 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

N-(3-chloro-4-methylphenyl)-3-[4-methyl-5-({2-[(2-methylphenyl)amino]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]propanamide
CID 2231744
N-(2-chloro-5-(trifluoromethyl)phenyl)-2-((5-methyl-7-oxo-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)thio)acetamide
CID 135436973
N-(2,3-dimethylphenyl)-2-[(7-oxo-5-phenyl-7,8-dihydro[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)thio]acetamide
CID 135436978
N-(2,5-Dimethylphenyl)-2-({7-oxo-5-phenyl-7H,8H-[1,2,4]triazolo[4,3-A]pyrimidin-3-YL}sulfanyl)acetamide
CID 135436979
N-(4-Ethylphenyl)-2-({7-oxo-5-phenyl-7H,8H-[1,2,4]triazolo[4,3-A]pyrimidin-3-YL}sulfanyl)acetamide
CID 135436980
N-methyl-2-((7-oxo-5-phenyl-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)thio)-N-phenylacetamide
CID 135436988
2-({7-Oxo-5-phenyl-7H,8H-[1,2,4]triazolo[4,3-A]pyrimidin-3-YL}sulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 135436992
N-[2-Chloro-5-(trifluoromethyl)phenyl]-2-({7-oxo-5-phenyl-7H,8H-[1,2,4]triazolo[4,3-A]pyrimidin-3-YL}sulfanyl)acetamide
CID 135436993
2-{[(2-Chlorophenyl)methyl]sulfanyl}-N-(2,4-dimethylphenyl)-5-methyl-7-(propan-2-YL)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 135416478
6-[[5-benzylsulfanyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 4276561
2-{[(2-Chlorophenyl)methyl]sulfanyl}-7-[4-(diethylamino)phenyl]-5-methyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 4349532
3-[(4-chlorobenzyl)thio]-5-phenyl[1,2,4]triazolo[4,3-a]pyrimidin-7(8H)-one
CID 135436997

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide (CID 135436990) is N-(3-chloro-4-methylphenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide is Cc1ccc(NC(=O)CSc2nnc3[nH]c(=O)cc(-c4ccccc4)n23)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
The InChIKey is IPPZZYWUDNHDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O2S/c1-12-7-8-14(9-15(12)21)22-18(28)11-29-20-25-24-19-23-17(27)10-16(26(19)20)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,22,28)(H,23,24,27).
What are the key properties of N-(3-chloro-4-methylphenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
N-(3-chloro-4-methylphenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide has a molecular weight of 425.90 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 135436990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).