3-chloro-4-[(2,4-difluorophenyl)methyl]-1,2,4-triazole

C9H6ClF2N3 — CID 63385773

IUPAC3-chloro-4-[(2,4-difluorophenyl)methyl]-1,2,4-triazole
SMILESFc1ccc(Cn2cnnc2Cl)c(F)c1
InChIInChI=1S/C9H6ClF2N3/c10-9-14-13-5-15(9)4-6-1-2-7(11)3-8(6)12/h1-3,5H,4H2
InChIKeyFOKSJWGOINUSSZ-UHFFFAOYSA-N
MW229.62 g/mol
LogP2.26
Rot. Bonds2

About 3-chloro-4-[(2,4-difluorophenyl)methyl]-1,2,4-triazole

3-chloro-4-[(2,4-difluorophenyl)methyl]-1,2,4-triazole (PubChem CID 63385773) has the molecular formula C9H6ClF2N3 and a molecular weight of 229.62 g/mol. Its IUPAC name is 3-chloro-4-[(2,4-difluorophenyl)methyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-4-[(2,4-difluorophenyl)methyl]-1,2,4-triazole
PubChem CID63385773
Molecular FormulaC9H6ClF2N3
Molecular Weight229.62 g/mol
Exact Mass229.02
IUPAC Name3-chloro-4-[(2,4-difluorophenyl)methyl]-1,2,4-triazole
SMILESFc1ccc(Cn2cnnc2Cl)c(F)c1
InChIInChI=1S/C9H6ClF2N3/c10-9-14-13-5-15(9)4-6-1-2-7(11)3-8(6)12/h1-3,5H,4H2
InChIKeyFOKSJWGOINUSSZ-UHFFFAOYSA-N
XLogP2.26
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.62
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2,4-difluorophenyl)methyl]-1,2,4-triazole?
The IUPAC name of 3-chloro-4-[(2,4-difluorophenyl)methyl]-1,2,4-triazole (CID 63385773) is 3-chloro-4-[(2,4-difluorophenyl)methyl]-1,2,4-triazole.
What is the SMILES notation for 3-chloro-4-[(2,4-difluorophenyl)methyl]-1,2,4-triazole?
The canonical SMILES for 3-chloro-4-[(2,4-difluorophenyl)methyl]-1,2,4-triazole is Fc1ccc(Cn2cnnc2Cl)c(F)c1.
What is the InChIKey of 3-chloro-4-[(2,4-difluorophenyl)methyl]-1,2,4-triazole?
The InChIKey is FOKSJWGOINUSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF2N3/c10-9-14-13-5-15(9)4-6-1-2-7(11)3-8(6)12/h1-3,5H,4H2.
What are the key properties of 3-chloro-4-[(2,4-difluorophenyl)methyl]-1,2,4-triazole?
3-chloro-4-[(2,4-difluorophenyl)methyl]-1,2,4-triazole has a molecular weight of 229.62 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2,4-difluorophenyl)methyl]-1,2,4-triazole is sourced from PubChem (CID 63385773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).