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

C9H7ClFN3 — CID 107887752

IUPAC1-[(4-chloro-3-fluorophenyl)methyl]-1,2,4-triazole
SMILESFc1cc(Cn2cncn2)ccc1Cl
InChIInChI=1S/C9H7ClFN3/c10-8-2-1-7(3-9(8)11)4-14-6-12-5-13-14/h1-3,5-6H,4H2
InChIKeyWUXPETUQGUSRQR-UHFFFAOYSA-N
MW211.63 g/mol
LogP2.12
Rot. Bonds2

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

1-[(4-chloro-3-fluorophenyl)methyl]-1,2,4-triazole (PubChem CID 107887752) has the molecular formula C9H7ClFN3 and a molecular weight of 211.63 g/mol. Its IUPAC name is 1-[(4-chloro-3-fluorophenyl)methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[(4-chloro-3-fluorophenyl)methyl]-1,2,4-triazole
PubChem CID107887752
Molecular FormulaC9H7ClFN3
Molecular Weight211.63 g/mol
Exact Mass211.03
IUPAC Name1-[(4-chloro-3-fluorophenyl)methyl]-1,2,4-triazole
SMILESFc1cc(Cn2cncn2)ccc1Cl
InChIInChI=1S/C9H7ClFN3/c10-8-2-1-7(3-9(8)11)4-14-6-12-5-13-14/h1-3,5-6H,4H2
InChIKeyWUXPETUQGUSRQR-UHFFFAOYSA-N
XLogP2.12
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.63
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1,2,4-triazol-1-ylmethyl)aniline
CID 821219
[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanol
CID 7162035
1-[(4-chloro-3-fluorophenyl)methyl]pyrazol-4-amine
CID 75357825
1-[(4-methylphenyl)methyl]-1,2,4-triazole;hydrochloride
CID 20552296
3-chloro-4-fluoro-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzenesulfonamide
CID 51320337
N-methyl-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 3322898
4-chloro-1-[(4-chloro-3-fluorophenyl)methyl]-3-nitropyrazole
CID 107885716
3-[(4-chloro-3-fluorophenyl)methyl]pyrimidin-4-one
CID 102794596
1-[[3-(4-fluorophenyl)phenyl]methyl]-1,2,4-triazole
CID 23585776
2-(4-chloro-3-hydroxyphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzonitrile
CID 45141153
1-[(4-chloro-3-fluorophenyl)methyl]pyrazole-4-sulfonamide
CID 107889713
1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrazol-4-yl]ethanone
CID 107886857

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-3-fluorophenyl)methyl]-1,2,4-triazole?
The IUPAC name of 1-[(4-chloro-3-fluorophenyl)methyl]-1,2,4-triazole (CID 107887752) is 1-[(4-chloro-3-fluorophenyl)methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[(4-chloro-3-fluorophenyl)methyl]-1,2,4-triazole?
The canonical SMILES for 1-[(4-chloro-3-fluorophenyl)methyl]-1,2,4-triazole is Fc1cc(Cn2cncn2)ccc1Cl.
What is the InChIKey of 1-[(4-chloro-3-fluorophenyl)methyl]-1,2,4-triazole?
The InChIKey is WUXPETUQGUSRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFN3/c10-8-2-1-7(3-9(8)11)4-14-6-12-5-13-14/h1-3,5-6H,4H2.
What are the key properties of 1-[(4-chloro-3-fluorophenyl)methyl]-1,2,4-triazole?
1-[(4-chloro-3-fluorophenyl)methyl]-1,2,4-triazole has a molecular weight of 211.63 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-3-fluorophenyl)methyl]-1,2,4-triazole is sourced from PubChem (CID 107887752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).