N-[(4-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

C12H14N4OS — CID 2410322

IUPACN-[(4-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESCc1ccc(CNC(=O)CSc2ncn[nH]2)cc1
InChIInChI=1S/C12H14N4OS/c1-9-2-4-10(5-3-9)6-13-11(17)7-18-12-14-8-15-16-12/h2-5,8H,6-7H2,1H3,(H,13,17)(H,14,15,16)
InChIKeyFHYIPVUVTBNTRD-UHFFFAOYSA-N
MW262.34 g/mol
LogP1.52
Rot. Bonds5

About N-[(4-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

N-[(4-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (PubChem CID 2410322) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
PubChem CID2410322
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC NameN-[(4-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESCc1ccc(CNC(=O)CSc2ncn[nH]2)cc1
InChIInChI=1S/C12H14N4OS/c1-9-2-4-10(5-3-9)6-13-11(17)7-18-12-14-8-15-16-12/h2-5,8H,6-7H2,1H3,(H,13,17)(H,14,15,16)
InChIKeyFHYIPVUVTBNTRD-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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (CID 2410322) is N-[(4-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is Cc1ccc(CNC(=O)CSc2ncn[nH]2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The InChIKey is FHYIPVUVTBNTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS/c1-9-2-4-10(5-3-9)6-13-11(17)7-18-12-14-8-15-16-12/h2-5,8H,6-7H2,1H3,(H,13,17)(H,14,15,16).
What are the key properties of N-[(4-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
N-[(4-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)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-[(4-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is sourced from PubChem (CID 2410322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).