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

C20H21ClN4OS — CID 988918

IUPAC2-[3-(2-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(2-phenylethyl)acetamide
SMILESCCn1c(-c2ccccc2Cl)nn(CC(=O)NCCc2ccccc2)c1=S
InChIInChI=1S/C20H21ClN4OS/c1-2-24-19(16-10-6-7-11-17(16)21)23-25(20(24)27)14-18(26)22-13-12-15-8-4-3-5-9-15/h3-11H,2,12-14H2,1H3,(H,22,26)
InChIKeyNJLJVUAUJWAMFR-UHFFFAOYSA-N
MW400.94 g/mol
LogP4.11
Rot. Bonds7

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

2-[3-(2-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(2-phenylethyl)acetamide (PubChem CID 988918) has the molecular formula C20H21ClN4OS and a molecular weight of 400.94 g/mol. Its IUPAC name is 2-[3-(2-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[3-(2-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(2-phenylethyl)acetamide
PubChem CID988918
Molecular FormulaC20H21ClN4OS
Molecular Weight400.94 g/mol
Exact Mass400.11
IUPAC Name2-[3-(2-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(2-phenylethyl)acetamide
SMILESCCn1c(-c2ccccc2Cl)nn(CC(=O)NCCc2ccccc2)c1=S
InChIInChI=1S/C20H21ClN4OS/c1-2-24-19(16-10-6-7-11-17(16)21)23-25(20(24)27)14-18(26)22-13-12-15-8-4-3-5-9-15/h3-11H,2,12-14H2,1H3,(H,22,26)
InChIKeyNJLJVUAUJWAMFR-UHFFFAOYSA-N
XLogP4.11
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.94
LogP ≤ 54.11
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-[3-(2-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[3-(2-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(2-phenylethyl)acetamide (CID 988918) is 2-[3-(2-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[3-(2-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[3-(2-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(2-phenylethyl)acetamide is CCn1c(-c2ccccc2Cl)nn(CC(=O)NCCc2ccccc2)c1=S.
What is the InChIKey of 2-[3-(2-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(2-phenylethyl)acetamide?
The InChIKey is NJLJVUAUJWAMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4OS/c1-2-24-19(16-10-6-7-11-17(16)21)23-25(20(24)27)14-18(26)22-13-12-15-8-4-3-5-9-15/h3-11H,2,12-14H2,1H3,(H,22,26).
What are the key properties of 2-[3-(2-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(2-phenylethyl)acetamide?
2-[3-(2-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(2-phenylethyl)acetamide has a molecular weight of 400.94 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 988918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).