3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile

C12H11FN4S — CID 2561205

IUPAC3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
SMILESCn1c(SCCC#N)nnc1-c1ccccc1F
InChIInChI=1S/C12H11FN4S/c1-17-11(9-5-2-3-6-10(9)13)15-16-12(17)18-8-4-7-14/h2-3,5-6H,4,8H2,1H3
InChIKeyPSEBFEULFUTSHL-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.63
Rot. Bonds4

About 3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile

3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile (PubChem CID 2561205) has the molecular formula C12H11FN4S and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile.

Molecular Properties

Compound Name3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
PubChem CID2561205
Molecular FormulaC12H11FN4S
Molecular Weight262.31 g/mol
Exact Mass262.07
IUPAC Name3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
SMILESCn1c(SCCC#N)nnc1-c1ccccc1F
InChIInChI=1S/C12H11FN4S/c1-17-11(9-5-2-3-6-10(9)13)15-16-12(17)18-8-4-7-14/h2-3,5-6H,4,8H2,1H3
InChIKeyPSEBFEULFUTSHL-UHFFFAOYSA-N
XLogP2.63
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The IUPAC name of 3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile (CID 2561205) is 3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile.
What is the SMILES notation for 3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The canonical SMILES for 3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile is Cn1c(SCCC#N)nnc1-c1ccccc1F.
What is the InChIKey of 3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The InChIKey is PSEBFEULFUTSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4S/c1-17-11(9-5-2-3-6-10(9)13)15-16-12(17)18-8-4-7-14/h2-3,5-6H,4,8H2,1H3.
What are the key properties of 3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile has a molecular weight of 262.31 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile is sourced from PubChem (CID 2561205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).