N-(4-methylphenyl)-2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetamide

C12H14N4OS — CID 978004

IUPACN-(4-methylphenyl)-2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetamide
SMILESCc1ccc(NC(=O)Cc2n[nH]c(=S)n2C)cc1
InChIInChI=1S/C12H14N4OS/c1-8-3-5-9(6-4-8)13-11(17)7-10-14-15-12(18)16(10)2/h3-6H,7H2,1-2H3,(H,13,17)(H,15,18)
InChIKeyIINMDEUMGCCFQY-UHFFFAOYSA-N
MW262.34 g/mol
LogP1.97
Rot. Bonds3

About N-(4-methylphenyl)-2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetamide

N-(4-methylphenyl)-2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetamide (PubChem CID 978004) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is N-(4-methylphenyl)-2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetamide
PubChem CID978004
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC NameN-(4-methylphenyl)-2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetamide
SMILESCc1ccc(NC(=O)Cc2n[nH]c(=S)n2C)cc1
InChIInChI=1S/C12H14N4OS/c1-8-3-5-9(6-4-8)13-11(17)7-10-14-15-12(18)16(10)2/h3-6H,7H2,1-2H3,(H,13,17)(H,15,18)
InChIKeyIINMDEUMGCCFQY-UHFFFAOYSA-N
XLogP1.97
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetamide?
The IUPAC name of N-(4-methylphenyl)-2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetamide (CID 978004) is N-(4-methylphenyl)-2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetamide.
What is the SMILES notation for N-(4-methylphenyl)-2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetamide?
The canonical SMILES for N-(4-methylphenyl)-2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetamide is Cc1ccc(NC(=O)Cc2n[nH]c(=S)n2C)cc1.
What is the InChIKey of N-(4-methylphenyl)-2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetamide?
The InChIKey is IINMDEUMGCCFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS/c1-8-3-5-9(6-4-8)13-11(17)7-10-14-15-12(18)16(10)2/h3-6H,7H2,1-2H3,(H,13,17)(H,15,18).
What are the key properties of N-(4-methylphenyl)-2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetamide?
N-(4-methylphenyl)-2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetamide has a molecular weight of 262.34 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetamide is sourced from PubChem (CID 978004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).