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

C18H18N4O2S — CID 4599285

IUPACN-[[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
SMILESCOc1ccccc1-n1c(CNC(=O)c2cccc(C)c2)n[nH]c1=S
InChIInChI=1S/C18H18N4O2S/c1-12-6-5-7-13(10-12)17(23)19-11-16-20-21-18(25)22(16)14-8-3-4-9-15(14)24-2/h3-10H,11H2,1-2H3,(H,19,23)(H,21,25)
InChIKeyJAWJYEVWEXWIEX-UHFFFAOYSA-N
MW354.44 g/mol
LogP3.18
Rot. Bonds5

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

N-[[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide (PubChem CID 4599285) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is N-[[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
PubChem CID4599285
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC NameN-[[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
SMILESCOc1ccccc1-n1c(CNC(=O)c2cccc(C)c2)n[nH]c1=S
InChIInChI=1S/C18H18N4O2S/c1-12-6-5-7-13(10-12)17(23)19-11-16-20-21-18(25)22(16)14-8-3-4-9-15(14)24-2/h3-10H,11H2,1-2H3,(H,19,23)(H,21,25)
InChIKeyJAWJYEVWEXWIEX-UHFFFAOYSA-N
XLogP3.18
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 894102
3,4-dimethyl-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 4155702
N-[[4-(2,6-diethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide
CID 2046561
N-[[5-ethylsulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide
CID 4536203
N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide
CID 3661891
methyl 2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2159387
3-[(2-methoxyphenyl)sulfamoyl]-4-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 56544240
N-[(2,5-dimethoxyphenyl)methyl]-3-methylbenzamide
CID 33097699
4-tert-butyl-N-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide
CID 5056811
N-[[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]methyl]-3-methylbenzamide
CID 17007329
N-[[4-(4-fluorophenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 40826812
N-[[5-[2-(4-methoxy-2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 6500890

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide?
The IUPAC name of N-[[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide (CID 4599285) is N-[[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide.
What is the SMILES notation for N-[[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide?
The canonical SMILES for N-[[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide is COc1ccccc1-n1c(CNC(=O)c2cccc(C)c2)n[nH]c1=S.
What is the InChIKey of N-[[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide?
The InChIKey is JAWJYEVWEXWIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-12-6-5-7-13(10-12)17(23)19-11-16-20-21-18(25)22(16)14-8-3-4-9-15(14)24-2/h3-10H,11H2,1-2H3,(H,19,23)(H,21,25).
What are the key properties of N-[[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide?
N-[[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide has a molecular weight of 354.44 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide is sourced from PubChem (CID 4599285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).