2-fluoro-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile

C11H9FN4S — CID 103758778

IUPAC2-fluoro-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
SMILESCn1cnnc1SCc1ccc(F)c(C#N)c1
InChIInChI=1S/C11H9FN4S/c1-16-7-14-15-11(16)17-6-8-2-3-10(12)9(4-8)5-13/h2-4,7H,6H2,1H3
InChIKeyQIGDTBUYCDELHP-UHFFFAOYSA-N
MW248.29 g/mol
LogP2.12
Rot. Bonds3

About 2-fluoro-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile

2-fluoro-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile (PubChem CID 103758778) has the molecular formula C11H9FN4S and a molecular weight of 248.29 g/mol. Its IUPAC name is 2-fluoro-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
PubChem CID103758778
Molecular FormulaC11H9FN4S
Molecular Weight248.29 g/mol
Exact Mass248.05
IUPAC Name2-fluoro-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
SMILESCn1cnnc1SCc1ccc(F)c(C#N)c1
InChIInChI=1S/C11H9FN4S/c1-16-7-14-15-11(16)17-6-8-2-3-10(12)9(4-8)5-13/h2-4,7H,6H2,1H3
InChIKeyQIGDTBUYCDELHP-UHFFFAOYSA-N
XLogP2.12
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile (CID 103758778) is 2-fluoro-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile is Cn1cnnc1SCc1ccc(F)c(C#N)c1.
What is the InChIKey of 2-fluoro-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The InChIKey is QIGDTBUYCDELHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN4S/c1-16-7-14-15-11(16)17-6-8-2-3-10(12)9(4-8)5-13/h2-4,7H,6H2,1H3.
What are the key properties of 2-fluoro-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
2-fluoro-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile has a molecular weight of 248.29 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 103758778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).