N-benzyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

C12H14N4OS — CID 2208600

IUPACN-benzyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1nc(SCC(=O)NCc2ccccc2)n[nH]1
InChIInChI=1S/C12H14N4OS/c1-9-14-12(16-15-9)18-8-11(17)13-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,17)(H,14,15,16)
InChIKeyAKUHHWKYPGDSKG-UHFFFAOYSA-N
MW262.34 g/mol
LogP1.52
Rot. Bonds5

About N-benzyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-benzyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2208600) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is N-benzyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2208600
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC NameN-benzyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1nc(SCC(=O)NCc2ccccc2)n[nH]1
InChIInChI=1S/C12H14N4OS/c1-9-14-12(16-15-9)18-8-11(17)13-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,17)(H,14,15,16)
InChIKeyAKUHHWKYPGDSKG-UHFFFAOYSA-N
XLogP1.52
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2208600) is N-benzyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cc1nc(SCC(=O)NCc2ccccc2)n[nH]1.
What is the InChIKey of N-benzyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is AKUHHWKYPGDSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS/c1-9-14-12(16-15-9)18-8-11(17)13-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,17)(H,14,15,16).
What are the key properties of N-benzyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-benzyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 262.34 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2208600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).