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

C13H15ClN4OS — CID 103722948

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
SMILESCC(NC(=O)CSCc1ccc(Cl)cc1)c1ncn[nH]1
InChIInChI=1S/C13H15ClN4OS/c1-9(13-15-8-16-18-13)17-12(19)7-20-6-10-2-4-11(14)5-3-10/h2-5,8-9H,6-7H2,1H3,(H,17,19)(H,15,16,18)
InChIKeyKFZDONSRJLIRAV-UHFFFAOYSA-N
MW310.81 g/mol
LogP2.57
Rot. Bonds6

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

2-[(4-chlorophenyl)methylsulfanyl]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide (PubChem CID 103722948) has the molecular formula C13H15ClN4OS and a molecular weight of 310.81 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
PubChem CID103722948
Molecular FormulaC13H15ClN4OS
Molecular Weight310.81 g/mol
Exact Mass310.07
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
SMILESCC(NC(=O)CSCc1ccc(Cl)cc1)c1ncn[nH]1
InChIInChI=1S/C13H15ClN4OS/c1-9(13-15-8-16-18-13)17-12(19)7-20-6-10-2-4-11(14)5-3-10/h2-5,8-9H,6-7H2,1H3,(H,17,19)(H,15,16,18)
InChIKeyKFZDONSRJLIRAV-UHFFFAOYSA-N
XLogP2.57
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(4-chlorophenyl)methylsulfanyl]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]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

2-[(3-methylphenyl)methylsulfanyl]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 103722961
2-(2-methoxyethylsulfanyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 103725849
2-[(4-chlorophenyl)methylsulfanyl]-N-(5-propan-2-yl-1H-pyrazol-3-yl)acetamide
CID 115593045
2-[(4-chlorophenyl)methylsulfanyl]-N-[1-(4-sulfamoylphenyl)ethyl]acetamide
CID 51146585
ethyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]propanoate
CID 61343328
2-[(4-methylphenyl)methylsulfanyl]-N-[1-(1H-pyrazol-4-yl)ethyl]acetamide
CID 103856144
3-amino-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 103815068
2-[(4-chlorophenyl)methylsulfanyl]-N-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]acetamide
CID 24608823
(2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-hydroxypropanoic acid
CID 80750189
methyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-hydroxypropanoate
CID 43407113
2-benzylsulfanyl-N-[1-(1H-pyrazol-4-yl)ethyl]acetamide
CID 103856658
2-[(4-chlorophenyl)methylsulfanyl]-N-[1-(3-sulfamoylphenyl)ethyl]acetamide
CID 51213542

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide (CID 103722948) is 2-[(4-chlorophenyl)methylsulfanyl]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide is CC(NC(=O)CSCc1ccc(Cl)cc1)c1ncn[nH]1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide?
The InChIKey is KFZDONSRJLIRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4OS/c1-9(13-15-8-16-18-13)17-12(19)7-20-6-10-2-4-11(14)5-3-10/h2-5,8-9H,6-7H2,1H3,(H,17,19)(H,15,16,18).
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide?
2-[(4-chlorophenyl)methylsulfanyl]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide has a molecular weight of 310.81 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide is sourced from PubChem (CID 103722948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).