2-(3-fluorophenyl)-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]acetamide

C15H19FN4OS — CID 71989296

IUPAC2-(3-fluorophenyl)-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]acetamide
SMILESCC(C)c1n[nH]c(=S)n1CCNC(=O)Cc1cccc(F)c1
InChIInChI=1S/C15H19FN4OS/c1-10(2)14-18-19-15(22)20(14)7-6-17-13(21)9-11-4-3-5-12(16)8-11/h3-5,8,10H,6-7,9H2,1-2H3,(H,17,21)(H,19,22)
InChIKeyWRDMUAVOSQDJBC-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.56
Rot. Bonds6

About 2-(3-fluorophenyl)-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]acetamide

2-(3-fluorophenyl)-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]acetamide (PubChem CID 71989296) has the molecular formula C15H19FN4OS and a molecular weight of 322.41 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(3-fluorophenyl)-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]acetamide
PubChem CID71989296
Molecular FormulaC15H19FN4OS
Molecular Weight322.41 g/mol
Exact Mass322.13
IUPAC Name2-(3-fluorophenyl)-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]acetamide
SMILESCC(C)c1n[nH]c(=S)n1CCNC(=O)Cc1cccc(F)c1
InChIInChI=1S/C15H19FN4OS/c1-10(2)14-18-19-15(22)20(14)7-6-17-13(21)9-11-4-3-5-12(16)8-11/h3-5,8,10H,6-7,9H2,1-2H3,(H,17,21)(H,19,22)
InChIKeyWRDMUAVOSQDJBC-UHFFFAOYSA-N
XLogP2.56
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-fluorophenyl)-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]acetamide?
The IUPAC name of 2-(3-fluorophenyl)-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]acetamide (CID 71989296) is 2-(3-fluorophenyl)-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]acetamide.
What is the SMILES notation for 2-(3-fluorophenyl)-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]acetamide?
The canonical SMILES for 2-(3-fluorophenyl)-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]acetamide is CC(C)c1n[nH]c(=S)n1CCNC(=O)Cc1cccc(F)c1.
What is the InChIKey of 2-(3-fluorophenyl)-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]acetamide?
The InChIKey is WRDMUAVOSQDJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN4OS/c1-10(2)14-18-19-15(22)20(14)7-6-17-13(21)9-11-4-3-5-12(16)8-11/h3-5,8,10H,6-7,9H2,1-2H3,(H,17,21)(H,19,22).
What are the key properties of 2-(3-fluorophenyl)-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]acetamide?
2-(3-fluorophenyl)-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]acetamide has a molecular weight of 322.41 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]acetamide is sourced from PubChem (CID 71989296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).