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

C18H18N4O2S — CID 3240676

IUPAC3-methoxy-N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCOc1cccc(C(=O)NCc2n[nH]c(=S)n2-c2cccc(C)c2)c1
InChIInChI=1S/C18H18N4O2S/c1-12-5-3-7-14(9-12)22-16(20-21-18(22)25)11-19-17(23)13-6-4-8-15(10-13)24-2/h3-10H,11H2,1-2H3,(H,19,23)(H,21,25)
InChIKeyRBKGLDKIANCLEK-UHFFFAOYSA-N
MW354.44 g/mol
LogP3.18
Rot. Bonds5

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

3-methoxy-N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 3240676) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 3-methoxy-N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID3240676
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name3-methoxy-N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCOc1cccc(C(=O)NCc2n[nH]c(=S)n2-c2cccc(C)c2)c1
InChIInChI=1S/C18H18N4O2S/c1-12-5-3-7-14(9-12)22-16(20-21-18(22)25)11-19-17(23)13-6-4-8-15(10-13)24-2/h3-10H,11H2,1-2H3,(H,19,23)(H,21,25)
InChIKeyRBKGLDKIANCLEK-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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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 3-methoxy-N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide (CID 3240676) is 3-methoxy-N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 3-methoxy-N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 3-methoxy-N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide is COc1cccc(C(=O)NCc2n[nH]c(=S)n2-c2cccc(C)c2)c1.
What is the InChIKey of 3-methoxy-N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is RBKGLDKIANCLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-12-5-3-7-14(9-12)22-16(20-21-18(22)25)11-19-17(23)13-6-4-8-15(10-13)24-2/h3-10H,11H2,1-2H3,(H,19,23)(H,21,25).
What are the key properties of 3-methoxy-N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide?
3-methoxy-N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide 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 3-methoxy-N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 3240676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).