2-[4-ethyl-3-(4-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(2-phenylethyl)acetamide

C21H24N4OS — CID 988914

IUPAC2-[4-ethyl-3-(4-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(2-phenylethyl)acetamide
SMILESCCn1c(-c2ccc(C)cc2)nn(CC(=O)NCCc2ccccc2)c1=S
InChIInChI=1S/C21H24N4OS/c1-3-24-20(18-11-9-16(2)10-12-18)23-25(21(24)27)15-19(26)22-14-13-17-7-5-4-6-8-17/h4-12H,3,13-15H2,1-2H3,(H,22,26)
InChIKeyFYLQQXNREZWACS-UHFFFAOYSA-N
MW380.52 g/mol
LogP3.77
Rot. Bonds7

About 2-[4-ethyl-3-(4-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(2-phenylethyl)acetamide

2-[4-ethyl-3-(4-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(2-phenylethyl)acetamide (PubChem CID 988914) has the molecular formula C21H24N4OS and a molecular weight of 380.52 g/mol. Its IUPAC name is 2-[4-ethyl-3-(4-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[4-ethyl-3-(4-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(2-phenylethyl)acetamide
PubChem CID988914
Molecular FormulaC21H24N4OS
Molecular Weight380.52 g/mol
Exact Mass380.17
IUPAC Name2-[4-ethyl-3-(4-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(2-phenylethyl)acetamide
SMILESCCn1c(-c2ccc(C)cc2)nn(CC(=O)NCCc2ccccc2)c1=S
InChIInChI=1S/C21H24N4OS/c1-3-24-20(18-11-9-16(2)10-12-18)23-25(21(24)27)15-19(26)22-14-13-17-7-5-4-6-8-17/h4-12H,3,13-15H2,1-2H3,(H,22,26)
InChIKeyFYLQQXNREZWACS-UHFFFAOYSA-N
XLogP3.77
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 53.77
H-Bond Donors ≤ 51
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-ethyl-3-(4-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[4-ethyl-3-(4-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(2-phenylethyl)acetamide (CID 988914) is 2-[4-ethyl-3-(4-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[4-ethyl-3-(4-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[4-ethyl-3-(4-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(2-phenylethyl)acetamide is CCn1c(-c2ccc(C)cc2)nn(CC(=O)NCCc2ccccc2)c1=S.
What is the InChIKey of 2-[4-ethyl-3-(4-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(2-phenylethyl)acetamide?
The InChIKey is FYLQQXNREZWACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS/c1-3-24-20(18-11-9-16(2)10-12-18)23-25(21(24)27)15-19(26)22-14-13-17-7-5-4-6-8-17/h4-12H,3,13-15H2,1-2H3,(H,22,26).
What are the key properties of 2-[4-ethyl-3-(4-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(2-phenylethyl)acetamide?
2-[4-ethyl-3-(4-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(2-phenylethyl)acetamide has a molecular weight of 380.52 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethyl-3-(4-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 988914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).