1-(4-fluorophenyl)-3-methyl-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazole

C13H12FN5 — CID 50980537

IUPAC1-(4-fluorophenyl)-3-methyl-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazole
SMILESCc1nc(-c2cc(C)[nH]n2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C13H12FN5/c1-8-7-12(17-16-8)13-15-9(2)18-19(13)11-5-3-10(14)4-6-11/h3-7H,1-2H3,(H,16,17)
InChIKeyGQKZCZKWWDMWKU-UHFFFAOYSA-N
MW257.27 g/mol
LogP2.41
Rot. Bonds2

About 1-(4-fluorophenyl)-3-methyl-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazole

1-(4-fluorophenyl)-3-methyl-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazole (PubChem CID 50980537) has the molecular formula C13H12FN5 and a molecular weight of 257.27 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-methyl-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-methyl-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazole
PubChem CID50980537
Molecular FormulaC13H12FN5
Molecular Weight257.27 g/mol
Exact Mass257.11
IUPAC Name1-(4-fluorophenyl)-3-methyl-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazole
SMILESCc1nc(-c2cc(C)[nH]n2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C13H12FN5/c1-8-7-12(17-16-8)13-15-9(2)18-19(13)11-5-3-10(14)4-6-11/h3-7H,1-2H3,(H,16,17)
InChIKeyGQKZCZKWWDMWKU-UHFFFAOYSA-N
XLogP2.41
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-methyl-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazole?
The IUPAC name of 1-(4-fluorophenyl)-3-methyl-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazole (CID 50980537) is 1-(4-fluorophenyl)-3-methyl-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazole.
What is the SMILES notation for 1-(4-fluorophenyl)-3-methyl-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazole?
The canonical SMILES for 1-(4-fluorophenyl)-3-methyl-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazole is Cc1nc(-c2cc(C)[nH]n2)n(-c2ccc(F)cc2)n1.
What is the InChIKey of 1-(4-fluorophenyl)-3-methyl-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazole?
The InChIKey is GQKZCZKWWDMWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN5/c1-8-7-12(17-16-8)13-15-9(2)18-19(13)11-5-3-10(14)4-6-11/h3-7H,1-2H3,(H,16,17).
What are the key properties of 1-(4-fluorophenyl)-3-methyl-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazole?
1-(4-fluorophenyl)-3-methyl-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazole has a molecular weight of 257.27 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-methyl-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazole is sourced from PubChem (CID 50980537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).