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

C10H7FN4S — CID 43657551

IUPAC3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
SMILESCn1cnnc1Sc1ccc(C#N)cc1F
InChIInChI=1S/C10H7FN4S/c1-15-6-13-14-10(15)16-9-3-2-7(5-12)4-8(9)11/h2-4,6H,1H3
InChIKeySHVSWVSCNHYYMU-UHFFFAOYSA-N
MW234.26 g/mol
LogP1.98
Rot. Bonds2

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

3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile (PubChem CID 43657551) has the molecular formula C10H7FN4S and a molecular weight of 234.26 g/mol. Its IUPAC name is 3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
PubChem CID43657551
Molecular FormulaC10H7FN4S
Molecular Weight234.26 g/mol
Exact Mass234.04
IUPAC Name3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
SMILESCn1cnnc1Sc1ccc(C#N)cc1F
InChIInChI=1S/C10H7FN4S/c1-15-6-13-14-10(15)16-9-3-2-7(5-12)4-8(9)11/h2-4,6H,1H3
InChIKeySHVSWVSCNHYYMU-UHFFFAOYSA-N
XLogP1.98
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile (CID 43657551) is 3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile is Cn1cnnc1Sc1ccc(C#N)cc1F.
What is the InChIKey of 3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
The InChIKey is SHVSWVSCNHYYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7FN4S/c1-15-6-13-14-10(15)16-9-3-2-7(5-12)4-8(9)11/h2-4,6H,1H3.
What are the key properties of 3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile has a molecular weight of 234.26 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile is sourced from PubChem (CID 43657551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).