2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide

C14H17ClN6O2S — CID 2410465

IUPAC2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
SMILESCC(C)NC(=O)NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1N
InChIInChI=1S/C14H17ClN6O2S/c1-8(2)17-13(23)18-11(22)7-24-14-20-19-12(21(14)16)9-3-5-10(15)6-4-9/h3-6,8H,7,16H2,1-2H3,(H2,17,18,22,23)
InChIKeyPHJCTBBSFIDTHS-UHFFFAOYSA-N
MW368.85 g/mol
LogP1.64
Rot. Bonds5

About 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide

2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide (PubChem CID 2410465) has the molecular formula C14H17ClN6O2S and a molecular weight of 368.85 g/mol. Its IUPAC name is 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
PubChem CID2410465
Molecular FormulaC14H17ClN6O2S
Molecular Weight368.85 g/mol
Exact Mass368.08
IUPAC Name2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
SMILESCC(C)NC(=O)NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1N
InChIInChI=1S/C14H17ClN6O2S/c1-8(2)17-13(23)18-11(22)7-24-14-20-19-12(21(14)16)9-3-5-10(15)6-4-9/h3-6,8H,7,16H2,1-2H3,(H2,17,18,22,23)
InChIKeyPHJCTBBSFIDTHS-UHFFFAOYSA-N
XLogP1.64
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.85
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 2524684
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 94859815
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide
CID 41169070
2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 7272564
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 2411651
N-(4-acetamidophenyl)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1051804
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
CID 2410675
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide
CID 7170264
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]acetamide
CID 2617110
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 7170326
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 2689525
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]acetamide
CID 2525024

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide?
The IUPAC name of 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide (CID 2410465) is 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide is CC(C)NC(=O)NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1N.
What is the InChIKey of 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide?
The InChIKey is PHJCTBBSFIDTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN6O2S/c1-8(2)17-13(23)18-11(22)7-24-14-20-19-12(21(14)16)9-3-5-10(15)6-4-9/h3-6,8H,7,16H2,1-2H3,(H2,17,18,22,23).
What are the key properties of 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide?
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide has a molecular weight of 368.85 g/mol, XLogP of 1.64, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide is sourced from PubChem (CID 2410465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).