4-fluoro-5-methyl-2-phenyltriazole

C9H8FN3 — CID 12686667

IUPAC4-fluoro-5-methyl-2-phenyltriazole
SMILESCc1nn(-c2ccccc2)nc1F
InChIInChI=1S/C9H8FN3/c1-7-9(10)12-13(11-7)8-5-3-2-4-6-8/h2-6H,1H3
InChIKeyLUMOLTCIYWARPC-UHFFFAOYSA-N
MW177.18 g/mol
LogP1.71
Rot. Bonds1

About 4-fluoro-5-methyl-2-phenyltriazole

4-fluoro-5-methyl-2-phenyltriazole (PubChem CID 12686667) has the molecular formula C9H8FN3 and a molecular weight of 177.18 g/mol. Its IUPAC name is 4-fluoro-5-methyl-2-phenyltriazole.

Molecular Properties

Compound Name4-fluoro-5-methyl-2-phenyltriazole
PubChem CID12686667
Molecular FormulaC9H8FN3
Molecular Weight177.18 g/mol
Exact Mass177.07
IUPAC Name4-fluoro-5-methyl-2-phenyltriazole
SMILESCc1nn(-c2ccccc2)nc1F
InChIInChI=1S/C9H8FN3/c1-7-9(10)12-13(11-7)8-5-3-2-4-6-8/h2-6H,1H3
InChIKeyLUMOLTCIYWARPC-UHFFFAOYSA-N
XLogP1.71
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.18
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-methyl-2-phenyltriazole?
The IUPAC name of 4-fluoro-5-methyl-2-phenyltriazole (CID 12686667) is 4-fluoro-5-methyl-2-phenyltriazole.
What is the SMILES notation for 4-fluoro-5-methyl-2-phenyltriazole?
The canonical SMILES for 4-fluoro-5-methyl-2-phenyltriazole is Cc1nn(-c2ccccc2)nc1F.
What is the InChIKey of 4-fluoro-5-methyl-2-phenyltriazole?
The InChIKey is LUMOLTCIYWARPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FN3/c1-7-9(10)12-13(11-7)8-5-3-2-4-6-8/h2-6H,1H3.
What are the key properties of 4-fluoro-5-methyl-2-phenyltriazole?
4-fluoro-5-methyl-2-phenyltriazole has a molecular weight of 177.18 g/mol, XLogP of 1.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-methyl-2-phenyltriazole is sourced from PubChem (CID 12686667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).