1-[(2-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)triazole

C13H12FN5 — CID 167855706

IUPAC1-[(2-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)triazole
SMILESCn1cc(-c2cn(Cc3ccccc3F)nn2)cn1
InChIInChI=1S/C13H12FN5/c1-18-7-11(6-15-18)13-9-19(17-16-13)8-10-4-2-3-5-12(10)14/h2-7,9H,8H2,1H3
InChIKeyXGKKVWDYSSRMEC-UHFFFAOYSA-N
MW257.27 g/mol
LogP1.87
Rot. Bonds3

About 1-[(2-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)triazole

1-[(2-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)triazole (PubChem CID 167855706) has the molecular formula C13H12FN5 and a molecular weight of 257.27 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)triazole.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)triazole
PubChem CID167855706
Molecular FormulaC13H12FN5
Molecular Weight257.27 g/mol
Exact Mass257.11
IUPAC Name1-[(2-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)triazole
SMILESCn1cc(-c2cn(Cc3ccccc3F)nn2)cn1
InChIInChI=1S/C13H12FN5/c1-18-7-11(6-15-18)13-9-19(17-16-13)8-10-4-2-3-5-12(10)14/h2-7,9H,8H2,1H3
InChIKeyXGKKVWDYSSRMEC-UHFFFAOYSA-N
XLogP1.87
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)triazole?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)triazole (CID 167855706) is 1-[(2-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)triazole.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)triazole?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)triazole is Cn1cc(-c2cn(Cc3ccccc3F)nn2)cn1.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)triazole?
The InChIKey is XGKKVWDYSSRMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN5/c1-18-7-11(6-15-18)13-9-19(17-16-13)8-10-4-2-3-5-12(10)14/h2-7,9H,8H2,1H3.
What are the key properties of 1-[(2-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)triazole?
1-[(2-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)triazole has a molecular weight of 257.27 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)triazole is sourced from PubChem (CID 167855706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).