2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1-thiophen-2-ylethyl)acetamide

C16H15ClN4OS2 — CID 78766128

IUPAC2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1-thiophen-2-ylethyl)acetamide
SMILESCC(NC(=O)CSc1n[nH]c(-c2ccc(Cl)cc2)n1)c1cccs1
InChIInChI=1S/C16H15ClN4OS2/c1-10(13-3-2-8-23-13)18-14(22)9-24-16-19-15(20-21-16)11-4-6-12(17)7-5-11/h2-8,10H,9H2,1H3,(H,18,22)(H,19,20,21)
InChIKeyPKBPBPIOLNLTGE-UHFFFAOYSA-N
MW378.91 g/mol
LogP4.16
Rot. Bonds6

About 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1-thiophen-2-ylethyl)acetamide

2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1-thiophen-2-ylethyl)acetamide (PubChem CID 78766128) has the molecular formula C16H15ClN4OS2 and a molecular weight of 378.91 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1-thiophen-2-ylethyl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1-thiophen-2-ylethyl)acetamide
PubChem CID78766128
Molecular FormulaC16H15ClN4OS2
Molecular Weight378.91 g/mol
Exact Mass378.04
IUPAC Name2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1-thiophen-2-ylethyl)acetamide
SMILESCC(NC(=O)CSc1n[nH]c(-c2ccc(Cl)cc2)n1)c1cccs1
InChIInChI=1S/C16H15ClN4OS2/c1-10(13-3-2-8-23-13)18-14(22)9-24-16-19-15(20-21-16)11-4-6-12(17)7-5-11/h2-8,10H,9H2,1H3,(H,18,22)(H,19,20,21)
InChIKeyPKBPBPIOLNLTGE-UHFFFAOYSA-N
XLogP4.16
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.91
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1-thiophen-2-ylethyl)acetamide with MolForge

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Related Compounds

2-(4-chlorophenyl)sulfanyl-N-[(1R)-1-thiophen-2-ylethyl]acetamide
CID 7501191
N-[(1S)-1-phenylethyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7457349
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 7818724
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7538569
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 7901436
2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 21381112
N-[(1R)-1-thiophen-2-ylethyl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 40682887
N-carbamoyl-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35971023
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(1-thiophen-2-ylethyl)acetamide
CID 42990207
N-[(1R)-1-naphthalen-1-ylethyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 40756667
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide
CID 7557040
N-[(1R)-1-(4-ethylphenyl)ethyl]-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7722874

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1-thiophen-2-ylethyl)acetamide?
The IUPAC name of 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1-thiophen-2-ylethyl)acetamide (CID 78766128) is 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1-thiophen-2-ylethyl)acetamide.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1-thiophen-2-ylethyl)acetamide?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1-thiophen-2-ylethyl)acetamide is CC(NC(=O)CSc1n[nH]c(-c2ccc(Cl)cc2)n1)c1cccs1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1-thiophen-2-ylethyl)acetamide?
The InChIKey is PKBPBPIOLNLTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4OS2/c1-10(13-3-2-8-23-13)18-14(22)9-24-16-19-15(20-21-16)11-4-6-12(17)7-5-11/h2-8,10H,9H2,1H3,(H,18,22)(H,19,20,21).
What are the key properties of 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1-thiophen-2-ylethyl)acetamide?
2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1-thiophen-2-ylethyl)acetamide has a molecular weight of 378.91 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1-thiophen-2-ylethyl)acetamide is sourced from PubChem (CID 78766128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).