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

C14H14F3N5S — CID 3730335

IUPAC2-[[4-ethyl-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
SMILESCCn1c(CNc2cccc(C(F)(F)F)c2)nnc1SCC#N
InChIInChI=1S/C14H14F3N5S/c1-2-22-12(20-21-13(22)23-7-6-18)9-19-11-5-3-4-10(8-11)14(15,16)17/h3-5,8,19H,2,7,9H2,1H3
InChIKeyWODCFTOJESBCSA-UHFFFAOYSA-N
MW341.36 g/mol
LogP3.54
Rot. Bonds6

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

2-[[4-ethyl-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile (PubChem CID 3730335) has the molecular formula C14H14F3N5S and a molecular weight of 341.36 g/mol. Its IUPAC name is 2-[[4-ethyl-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[4-ethyl-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
PubChem CID3730335
Molecular FormulaC14H14F3N5S
Molecular Weight341.36 g/mol
Exact Mass341.09
IUPAC Name2-[[4-ethyl-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
SMILESCCn1c(CNc2cccc(C(F)(F)F)c2)nnc1SCC#N
InChIInChI=1S/C14H14F3N5S/c1-2-22-12(20-21-13(22)23-7-6-18)9-19-11-5-3-4-10(8-11)14(15,16)17/h3-5,8,19H,2,7,9H2,1H3
InChIKeyWODCFTOJESBCSA-UHFFFAOYSA-N
XLogP3.54
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-ethyl-5-[[3-(trifluoromethyl)anilino]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-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The IUPAC name of 2-[[4-ethyl-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile (CID 3730335) is 2-[[4-ethyl-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile.
What is the SMILES notation for 2-[[4-ethyl-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The canonical SMILES for 2-[[4-ethyl-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile is CCn1c(CNc2cccc(C(F)(F)F)c2)nnc1SCC#N.
What is the InChIKey of 2-[[4-ethyl-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The InChIKey is WODCFTOJESBCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N5S/c1-2-22-12(20-21-13(22)23-7-6-18)9-19-11-5-3-4-10(8-11)14(15,16)17/h3-5,8,19H,2,7,9H2,1H3.
What are the key properties of 2-[[4-ethyl-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
2-[[4-ethyl-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile has a molecular weight of 341.36 g/mol, XLogP of 3.54, 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-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile is sourced from PubChem (CID 3730335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).