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

C18H18N4O2S — CID 4155128

IUPAC2-(4-methoxyphenyl)-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide
SMILESCOc1ccc(CC(=O)NCc2n[nH]c(=S)n2-c2ccccc2)cc1
InChIInChI=1S/C18H18N4O2S/c1-24-15-9-7-13(8-10-15)11-17(23)19-12-16-20-21-18(25)22(16)14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,19,23)(H,21,25)
InChIKeyHGMNZWWSGSPAMK-UHFFFAOYSA-N
MW354.44 g/mol
LogP2.80
Rot. Bonds6

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

2-(4-methoxyphenyl)-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide (PubChem CID 4155128) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide
PubChem CID4155128
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name2-(4-methoxyphenyl)-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide
SMILESCOc1ccc(CC(=O)NCc2n[nH]c(=S)n2-c2ccccc2)cc1
InChIInChI=1S/C18H18N4O2S/c1-24-15-9-7-13(8-10-15)11-17(23)19-12-16-20-21-18(25)22(16)14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,19,23)(H,21,25)
InChIKeyHGMNZWWSGSPAMK-UHFFFAOYSA-N
XLogP2.80
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 52.80
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-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide?
The IUPAC name of 2-(4-methoxyphenyl)-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide (CID 4155128) is 2-(4-methoxyphenyl)-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide.
What is the SMILES notation for 2-(4-methoxyphenyl)-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide?
The canonical SMILES for 2-(4-methoxyphenyl)-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide is COc1ccc(CC(=O)NCc2n[nH]c(=S)n2-c2ccccc2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide?
The InChIKey is HGMNZWWSGSPAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-24-15-9-7-13(8-10-15)11-17(23)19-12-16-20-21-18(25)22(16)14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,19,23)(H,21,25).
What are the key properties of 2-(4-methoxyphenyl)-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide?
2-(4-methoxyphenyl)-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide has a molecular weight of 354.44 g/mol, XLogP of 2.80, 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-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide is sourced from PubChem (CID 4155128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).