2-[5-(2-amino-2-oxoethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-N-(3-chloro-4-methylphenyl)acetamide

C19H18ClN5O2S — CID 50875898

IUPAC2-[5-(2-amino-2-oxoethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-N-(3-chloro-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cc2nnc(SCC(N)=O)n2-c2ccccc2)cc1Cl
InChIInChI=1S/C19H18ClN5O2S/c1-12-7-8-13(9-15(12)20)22-18(27)10-17-23-24-19(28-11-16(21)26)25(17)14-5-3-2-4-6-14/h2-9H,10-11H2,1H3,(H2,21,26)(H,22,27)
InChIKeyQBSVEMZVVAUDPW-UHFFFAOYSA-N
MW415.91 g/mol
LogP2.99
Rot. Bonds7

About 2-[5-(2-amino-2-oxoethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-N-(3-chloro-4-methylphenyl)acetamide

2-[5-(2-amino-2-oxoethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-N-(3-chloro-4-methylphenyl)acetamide (PubChem CID 50875898) has the molecular formula C19H18ClN5O2S and a molecular weight of 415.91 g/mol. Its IUPAC name is 2-[5-(2-amino-2-oxoethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-N-(3-chloro-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[5-(2-amino-2-oxoethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-N-(3-chloro-4-methylphenyl)acetamide
PubChem CID50875898
Molecular FormulaC19H18ClN5O2S
Molecular Weight415.91 g/mol
Exact Mass415.09
IUPAC Name2-[5-(2-amino-2-oxoethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-N-(3-chloro-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cc2nnc(SCC(N)=O)n2-c2ccccc2)cc1Cl
InChIInChI=1S/C19H18ClN5O2S/c1-12-7-8-13(9-15(12)20)22-18(27)10-17-23-24-19(28-11-16(21)26)25(17)14-5-3-2-4-6-14/h2-9H,10-11H2,1H3,(H2,21,26)(H,22,27)
InChIKeyQBSVEMZVVAUDPW-UHFFFAOYSA-N
XLogP2.99
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.91
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[5-(2-amino-2-oxoethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-N-(3-chloro-4-methylphenyl)acetamide with MolForge

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Related Compounds

N-(3-chloro-4-methylphenyl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2192779
N-(3-chloro-4-methylphenyl)-2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3137046
N-(3-chloro-4-methylphenyl)-2-[[5-(naphthalen-1-yloxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3169651
2-[5-(2-anilino-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(3-chloro-4-methylphenyl)acetamide
CID 5111589
N-(3-chloro-4-fluorophenyl)-2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17137212
N-(3-chloro-4-methylphenyl)-2-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide
CID 4314897
2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 3137163
N-(3-chloro-4-methylphenyl)-2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 20873823
2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
CID 126106369
2-[[5-(3-chloro-4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 21371475
N-(3-chloro-4-methylphenyl)-2-[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]acetamide
CID 3432860
N-(3-chloro-4-methylphenyl)-2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide
CID 3164689

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-amino-2-oxoethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-N-(3-chloro-4-methylphenyl)acetamide?
The IUPAC name of 2-[5-(2-amino-2-oxoethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-N-(3-chloro-4-methylphenyl)acetamide (CID 50875898) is 2-[5-(2-amino-2-oxoethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-N-(3-chloro-4-methylphenyl)acetamide.
What is the SMILES notation for 2-[5-(2-amino-2-oxoethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-N-(3-chloro-4-methylphenyl)acetamide?
The canonical SMILES for 2-[5-(2-amino-2-oxoethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-N-(3-chloro-4-methylphenyl)acetamide is Cc1ccc(NC(=O)Cc2nnc(SCC(N)=O)n2-c2ccccc2)cc1Cl.
What is the InChIKey of 2-[5-(2-amino-2-oxoethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-N-(3-chloro-4-methylphenyl)acetamide?
The InChIKey is QBSVEMZVVAUDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O2S/c1-12-7-8-13(9-15(12)20)22-18(27)10-17-23-24-19(28-11-16(21)26)25(17)14-5-3-2-4-6-14/h2-9H,10-11H2,1H3,(H2,21,26)(H,22,27).
What are the key properties of 2-[5-(2-amino-2-oxoethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-N-(3-chloro-4-methylphenyl)acetamide?
2-[5-(2-amino-2-oxoethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-N-(3-chloro-4-methylphenyl)acetamide has a molecular weight of 415.91 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-amino-2-oxoethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-N-(3-chloro-4-methylphenyl)acetamide is sourced from PubChem (CID 50875898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).