1-(4-fluoro-2-methylphenyl)-1,2,4-triazole

C9H8FN3 — CID 57219563

IUPAC1-(4-fluoro-2-methylphenyl)-1,2,4-triazole
SMILESCc1cc(F)ccc1-n1cncn1
InChIInChI=1S/C9H8FN3/c1-7-4-8(10)2-3-9(7)13-6-11-5-12-13/h2-6H,1H3
InChIKeyCJRSAOKUWXMRMB-UHFFFAOYSA-N
MW177.18 g/mol
LogP1.71
Rot. Bonds1

About 1-(4-fluoro-2-methylphenyl)-1,2,4-triazole

1-(4-fluoro-2-methylphenyl)-1,2,4-triazole (PubChem CID 57219563) has the molecular formula C9H8FN3 and a molecular weight of 177.18 g/mol. Its IUPAC name is 1-(4-fluoro-2-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(4-fluoro-2-methylphenyl)-1,2,4-triazole
PubChem CID57219563
Molecular FormulaC9H8FN3
Molecular Weight177.18 g/mol
Exact Mass177.07
IUPAC Name1-(4-fluoro-2-methylphenyl)-1,2,4-triazole
SMILESCc1cc(F)ccc1-n1cncn1
InChIInChI=1S/C9H8FN3/c1-7-4-8(10)2-3-9(7)13-6-11-5-12-13/h2-6H,1H3
InChIKeyCJRSAOKUWXMRMB-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 1-(4-fluoro-2-methylphenyl)-1,2,4-triazole?
The IUPAC name of 1-(4-fluoro-2-methylphenyl)-1,2,4-triazole (CID 57219563) is 1-(4-fluoro-2-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 1-(4-fluoro-2-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 1-(4-fluoro-2-methylphenyl)-1,2,4-triazole is Cc1cc(F)ccc1-n1cncn1.
What is the InChIKey of 1-(4-fluoro-2-methylphenyl)-1,2,4-triazole?
The InChIKey is CJRSAOKUWXMRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FN3/c1-7-4-8(10)2-3-9(7)13-6-11-5-12-13/h2-6H,1H3.
What are the key properties of 1-(4-fluoro-2-methylphenyl)-1,2,4-triazole?
1-(4-fluoro-2-methylphenyl)-1,2,4-triazole 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 1-(4-fluoro-2-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 57219563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).