1-(3-chloro-4-fluorophenyl)-4-[(2-methylpyrazol-3-yl)methyl]triazole

C13H11ClFN5 — CID 118870060

IUPAC1-(3-chloro-4-fluorophenyl)-4-[(2-methylpyrazol-3-yl)methyl]triazole
SMILESCn1nccc1Cc1cn(-c2ccc(F)c(Cl)c2)nn1
InChIInChI=1S/C13H11ClFN5/c1-19-10(4-5-16-19)6-9-8-20(18-17-9)11-2-3-13(15)12(14)7-11/h2-5,7-8H,6H2,1H3
InChIKeyOMQQLDITRYIEHZ-UHFFFAOYSA-N
MW291.72 g/mol
LogP2.38
Rot. Bonds3

About 1-(3-chloro-4-fluorophenyl)-4-[(2-methylpyrazol-3-yl)methyl]triazole

1-(3-chloro-4-fluorophenyl)-4-[(2-methylpyrazol-3-yl)methyl]triazole (PubChem CID 118870060) has the molecular formula C13H11ClFN5 and a molecular weight of 291.72 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-4-[(2-methylpyrazol-3-yl)methyl]triazole.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-4-[(2-methylpyrazol-3-yl)methyl]triazole
PubChem CID118870060
Molecular FormulaC13H11ClFN5
Molecular Weight291.72 g/mol
Exact Mass291.07
IUPAC Name1-(3-chloro-4-fluorophenyl)-4-[(2-methylpyrazol-3-yl)methyl]triazole
SMILESCn1nccc1Cc1cn(-c2ccc(F)c(Cl)c2)nn1
InChIInChI=1S/C13H11ClFN5/c1-19-10(4-5-16-19)6-9-8-20(18-17-9)11-2-3-13(15)12(14)7-11/h2-5,7-8H,6H2,1H3
InChIKeyOMQQLDITRYIEHZ-UHFFFAOYSA-N
XLogP2.38
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.72
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-4-[(2-methylpyrazol-3-yl)methyl]triazole?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-4-[(2-methylpyrazol-3-yl)methyl]triazole (CID 118870060) is 1-(3-chloro-4-fluorophenyl)-4-[(2-methylpyrazol-3-yl)methyl]triazole.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-4-[(2-methylpyrazol-3-yl)methyl]triazole?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-4-[(2-methylpyrazol-3-yl)methyl]triazole is Cn1nccc1Cc1cn(-c2ccc(F)c(Cl)c2)nn1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-4-[(2-methylpyrazol-3-yl)methyl]triazole?
The InChIKey is OMQQLDITRYIEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFN5/c1-19-10(4-5-16-19)6-9-8-20(18-17-9)11-2-3-13(15)12(14)7-11/h2-5,7-8H,6H2,1H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-4-[(2-methylpyrazol-3-yl)methyl]triazole?
1-(3-chloro-4-fluorophenyl)-4-[(2-methylpyrazol-3-yl)methyl]triazole has a molecular weight of 291.72 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-4-[(2-methylpyrazol-3-yl)methyl]triazole is sourced from PubChem (CID 118870060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).