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

C19H20N4O2S — CID 4523748

IUPAC2-(4-methoxyphenyl)-N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]acetamide
SMILESCOc1ccc(CC(=O)NCc2n[nH]c(=S)n2-c2cccc(C)c2)cc1
InChIInChI=1S/C19H20N4O2S/c1-13-4-3-5-15(10-13)23-17(21-22-19(23)26)12-20-18(24)11-14-6-8-16(25-2)9-7-14/h3-10H,11-12H2,1-2H3,(H,20,24)(H,22,26)
InChIKeyFLUAITHJTLRXQS-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.11
Rot. Bonds6

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

2-(4-methoxyphenyl)-N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]acetamide (PubChem CID 4523748) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]acetamide
PubChem CID4523748
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name2-(4-methoxyphenyl)-N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]acetamide
SMILESCOc1ccc(CC(=O)NCc2n[nH]c(=S)n2-c2cccc(C)c2)cc1
InChIInChI=1S/C19H20N4O2S/c1-13-4-3-5-15(10-13)23-17(21-22-19(23)26)12-20-18(24)11-14-6-8-16(25-2)9-7-14/h3-10H,11-12H2,1-2H3,(H,20,24)(H,22,26)
InChIKeyFLUAITHJTLRXQS-UHFFFAOYSA-N
XLogP3.11
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.11
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 2-(4-methoxyphenyl)-N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]acetamide?
The IUPAC name of 2-(4-methoxyphenyl)-N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]acetamide (CID 4523748) is 2-(4-methoxyphenyl)-N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]acetamide.
What is the SMILES notation for 2-(4-methoxyphenyl)-N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]acetamide?
The canonical SMILES for 2-(4-methoxyphenyl)-N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]acetamide is COc1ccc(CC(=O)NCc2n[nH]c(=S)n2-c2cccc(C)c2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]acetamide?
The InChIKey is FLUAITHJTLRXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-13-4-3-5-15(10-13)23-17(21-22-19(23)26)12-20-18(24)11-14-6-8-16(25-2)9-7-14/h3-10H,11-12H2,1-2H3,(H,20,24)(H,22,26).
What are the key properties of 2-(4-methoxyphenyl)-N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]acetamide?
2-(4-methoxyphenyl)-N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]acetamide has a molecular weight of 368.46 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]acetamide is sourced from PubChem (CID 4523748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).