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

C17H16N4O2S — CID 4189442

IUPACN-[[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCOc1ccccc1-n1c(CNC(=O)c2ccccc2)n[nH]c1=S
InChIInChI=1S/C17H16N4O2S/c1-23-14-10-6-5-9-13(14)21-15(19-20-17(21)24)11-18-16(22)12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H,18,22)(H,20,24)
InChIKeyCGCBTFLOEBGDTO-UHFFFAOYSA-N
MW340.41 g/mol
LogP2.87
Rot. Bonds5

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

N-[[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 4189442) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is N-[[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID4189442
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC NameN-[[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCOc1ccccc1-n1c(CNC(=O)c2ccccc2)n[nH]c1=S
InChIInChI=1S/C17H16N4O2S/c1-23-14-10-6-5-9-13(14)21-15(19-20-17(21)24)11-18-16(22)12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H,18,22)(H,20,24)
InChIKeyCGCBTFLOEBGDTO-UHFFFAOYSA-N
XLogP2.87
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of N-[[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide (CID 4189442) is N-[[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for N-[[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for N-[[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide is COc1ccccc1-n1c(CNC(=O)c2ccccc2)n[nH]c1=S.
What is the InChIKey of N-[[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is CGCBTFLOEBGDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-23-14-10-6-5-9-13(14)21-15(19-20-17(21)24)11-18-16(22)12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H,18,22)(H,20,24).
What are the key properties of N-[[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide?
N-[[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 340.41 g/mol, XLogP of 2.87, 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]benzamide is sourced from PubChem (CID 4189442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).