2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorobenzonitrile

C12H11FN4S — CID 133275316

IUPAC2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorobenzonitrile
SMILESCCn1c(C)nnc1Sc1cccc(F)c1C#N
InChIInChI=1S/C12H11FN4S/c1-3-17-8(2)15-16-12(17)18-11-6-4-5-10(13)9(11)7-14/h4-6H,3H2,1-2H3
InChIKeyUJFJAVXINJUDJY-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.77
Rot. Bonds3

About 2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorobenzonitrile

2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorobenzonitrile (PubChem CID 133275316) has the molecular formula C12H11FN4S and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorobenzonitrile
PubChem CID133275316
Molecular FormulaC12H11FN4S
Molecular Weight262.31 g/mol
Exact Mass262.07
IUPAC Name2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorobenzonitrile
SMILESCCn1c(C)nnc1Sc1cccc(F)c1C#N
InChIInChI=1S/C12H11FN4S/c1-3-17-8(2)15-16-12(17)18-11-6-4-5-10(13)9(11)7-14/h4-6H,3H2,1-2H3
InChIKeyUJFJAVXINJUDJY-UHFFFAOYSA-N
XLogP2.77
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorobenzonitrile 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-methyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorobenzonitrile?
The IUPAC name of 2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorobenzonitrile (CID 133275316) is 2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorobenzonitrile?
The canonical SMILES for 2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorobenzonitrile is CCn1c(C)nnc1Sc1cccc(F)c1C#N.
What is the InChIKey of 2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorobenzonitrile?
The InChIKey is UJFJAVXINJUDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4S/c1-3-17-8(2)15-16-12(17)18-11-6-4-5-10(13)9(11)7-14/h4-6H,3H2,1-2H3.
What are the key properties of 2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorobenzonitrile?
2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorobenzonitrile has a molecular weight of 262.31 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorobenzonitrile is sourced from PubChem (CID 133275316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).