3-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide

C12H14N4OS — CID 894102

IUPAC3-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
SMILESCc1cccc(C(=O)NCc2n[nH]c(=S)n2C)c1
InChIInChI=1S/C12H14N4OS/c1-8-4-3-5-9(6-8)11(17)13-7-10-14-15-12(18)16(10)2/h3-6H,7H2,1-2H3,(H,13,17)(H,15,18)
InChIKeyXZBHTISRWCZCFV-UHFFFAOYSA-N
MW262.34 g/mol
LogP1.72
Rot. Bonds3

About 3-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide

3-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide (PubChem CID 894102) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is 3-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
PubChem CID894102
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC Name3-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
SMILESCc1cccc(C(=O)NCc2n[nH]c(=S)n2C)c1
InChIInChI=1S/C12H14N4OS/c1-8-4-3-5-9(6-8)11(17)13-7-10-14-15-12(18)16(10)2/h3-6H,7H2,1-2H3,(H,13,17)(H,15,18)
InChIKeyXZBHTISRWCZCFV-UHFFFAOYSA-N
XLogP1.72
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 ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 4599285
3-methyl-N-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]benzamide
CID 46579335
2-chloro-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 838612
2-fluoro-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 1092797
3-(2,3-dihydroindol-1-ylsulfonyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 56577258
N-[3-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 56577299
N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(4-thiophen-2-ylbutanoylamino)benzamide
CID 56577546
3-methyl-N-[(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 1262033
3-[(2-methoxyphenyl)sulfamoyl]-4-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 56544240
N-[[4-(2,6-diethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide
CID 2046561
3,4-dimethyl-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 4155702
4-[(2-chlorophenyl)methylamino]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide
CID 56577359

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide?
The IUPAC name of 3-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide (CID 894102) is 3-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide.
What is the SMILES notation for 3-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide?
The canonical SMILES for 3-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide is Cc1cccc(C(=O)NCc2n[nH]c(=S)n2C)c1.
What is the InChIKey of 3-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide?
The InChIKey is XZBHTISRWCZCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS/c1-8-4-3-5-9(6-8)11(17)13-7-10-14-15-12(18)16(10)2/h3-6H,7H2,1-2H3,(H,13,17)(H,15,18).
What are the key properties of 3-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide?
3-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide has a molecular weight of 262.34 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide is sourced from PubChem (CID 894102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).