2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile

C13H14FN5S — CID 3167831

IUPAC2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
SMILESCCn1c(CNc2ccc(F)cc2)nnc1SCC#N
InChIInChI=1S/C13H14FN5S/c1-2-19-12(17-18-13(19)20-8-7-15)9-16-11-5-3-10(14)4-6-11/h3-6,16H,2,8-9H2,1H3
InChIKeyYTHKGZGMBJIWQE-UHFFFAOYSA-N
MW291.36 g/mol
LogP2.66
Rot. Bonds6

About 2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile

2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile (PubChem CID 3167831) has the molecular formula C13H14FN5S and a molecular weight of 291.36 g/mol. Its IUPAC name is 2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
PubChem CID3167831
Molecular FormulaC13H14FN5S
Molecular Weight291.36 g/mol
Exact Mass291.10
IUPAC Name2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
SMILESCCn1c(CNc2ccc(F)cc2)nnc1SCC#N
InChIInChI=1S/C13H14FN5S/c1-2-19-12(17-18-13(19)20-8-7-15)9-16-11-5-3-10(14)4-6-11/h3-6,16H,2,8-9H2,1H3
InChIKeyYTHKGZGMBJIWQE-UHFFFAOYSA-N
XLogP2.66
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The IUPAC name of 2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile (CID 3167831) is 2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile.
What is the SMILES notation for 2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The canonical SMILES for 2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile is CCn1c(CNc2ccc(F)cc2)nnc1SCC#N.
What is the InChIKey of 2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The InChIKey is YTHKGZGMBJIWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN5S/c1-2-19-12(17-18-13(19)20-8-7-15)9-16-11-5-3-10(14)4-6-11/h3-6,16H,2,8-9H2,1H3.
What are the key properties of 2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile has a molecular weight of 291.36 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile is sourced from PubChem (CID 3167831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).