N-[1-(3-chlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

C12H13ClN4OS — CID 18082072

IUPACN-[1-(3-chlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESCC(NC(=O)CSc1ncn[nH]1)c1cccc(Cl)c1
InChIInChI=1S/C12H13ClN4OS/c1-8(9-3-2-4-10(13)5-9)16-11(18)6-19-12-14-7-15-17-12/h2-5,7-8H,6H2,1H3,(H,16,18)(H,14,15,17)
InChIKeyYKZJWKJCCXYZLI-UHFFFAOYSA-N
MW296.78 g/mol
LogP2.43
Rot. Bonds5

About N-[1-(3-chlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

N-[1-(3-chlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (PubChem CID 18082072) has the molecular formula C12H13ClN4OS and a molecular weight of 296.78 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
PubChem CID18082072
Molecular FormulaC12H13ClN4OS
Molecular Weight296.78 g/mol
Exact Mass296.05
IUPAC NameN-[1-(3-chlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESCC(NC(=O)CSc1ncn[nH]1)c1cccc(Cl)c1
InChIInChI=1S/C12H13ClN4OS/c1-8(9-3-2-4-10(13)5-9)16-11(18)6-19-12-14-7-15-17-12/h2-5,7-8H,6H2,1H3,(H,16,18)(H,14,15,17)
InChIKeyYKZJWKJCCXYZLI-UHFFFAOYSA-N
XLogP2.43
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-1-(3-chlorophenyl)propan-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 94195078
N-[(1S)-1-(3-chlorophenyl)ethyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 9144287
N-[(1S)-1-thiophen-2-ylethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 40701155
N-[(1R)-1-(3-chlorophenyl)ethyl]-2-(4-fluorophenyl)sulfanylacetamide
CID 7284441
N-pentan-3-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 7784986
N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetamide
CID 7467431
N-[1-(3-chlorophenyl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
CID 4875335
N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 40529502
N-[(1S)-1-(3-chlorophenyl)ethyl]-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 7737918
2-chloro-N-[1-(3-chlorophenyl)ethyl]acetamide
CID 3764710
2-(3-chlorophenyl)sulfanyl-N-(1-phenylethyl)acetamide
CID 2951148
2-benzylsulfanyl-N-[(1S)-1-(3-chlorophenyl)ethyl]acetamide
CID 7377224

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The IUPAC name of N-[1-(3-chlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (CID 18082072) is N-[1-(3-chlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.
What is the SMILES notation for N-[1-(3-chlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The canonical SMILES for N-[1-(3-chlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is CC(NC(=O)CSc1ncn[nH]1)c1cccc(Cl)c1.
What is the InChIKey of N-[1-(3-chlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The InChIKey is YKZJWKJCCXYZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4OS/c1-8(9-3-2-4-10(13)5-9)16-11(18)6-19-12-14-7-15-17-12/h2-5,7-8H,6H2,1H3,(H,16,18)(H,14,15,17).
What are the key properties of N-[1-(3-chlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
N-[1-(3-chlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide has a molecular weight of 296.78 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is sourced from PubChem (CID 18082072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).