4-(2-chloro-4-fluorophenyl)-2H-triazole

C8H5ClFN3 — CID 138455217

IUPAC4-(2-chloro-4-fluorophenyl)-2H-triazole
SMILESFc1ccc(-c2cn[nH]n2)c(Cl)c1
InChIInChI=1S/C8H5ClFN3/c9-7-3-5(10)1-2-6(7)8-4-11-13-12-8/h1-4H,(H,11,12,13)
InChIKeyYHXOPCKFFXJKDS-UHFFFAOYSA-N
MW197.60 g/mol
LogP2.26
Rot. Bonds1

About 4-(2-chloro-4-fluorophenyl)-2H-triazole

4-(2-chloro-4-fluorophenyl)-2H-triazole (PubChem CID 138455217) has the molecular formula C8H5ClFN3 and a molecular weight of 197.60 g/mol. Its IUPAC name is 4-(2-chloro-4-fluorophenyl)-2H-triazole.

Molecular Properties

Compound Name4-(2-chloro-4-fluorophenyl)-2H-triazole
PubChem CID138455217
Molecular FormulaC8H5ClFN3
Molecular Weight197.60 g/mol
Exact Mass197.02
IUPAC Name4-(2-chloro-4-fluorophenyl)-2H-triazole
SMILESFc1ccc(-c2cn[nH]n2)c(Cl)c1
InChIInChI=1S/C8H5ClFN3/c9-7-3-5(10)1-2-6(7)8-4-11-13-12-8/h1-4H,(H,11,12,13)
InChIKeyYHXOPCKFFXJKDS-UHFFFAOYSA-N
XLogP2.26
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.60
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-fluorophenyl)-2H-triazole?
The IUPAC name of 4-(2-chloro-4-fluorophenyl)-2H-triazole (CID 138455217) is 4-(2-chloro-4-fluorophenyl)-2H-triazole.
What is the SMILES notation for 4-(2-chloro-4-fluorophenyl)-2H-triazole?
The canonical SMILES for 4-(2-chloro-4-fluorophenyl)-2H-triazole is Fc1ccc(-c2cn[nH]n2)c(Cl)c1.
What is the InChIKey of 4-(2-chloro-4-fluorophenyl)-2H-triazole?
The InChIKey is YHXOPCKFFXJKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClFN3/c9-7-3-5(10)1-2-6(7)8-4-11-13-12-8/h1-4H,(H,11,12,13).
What are the key properties of 4-(2-chloro-4-fluorophenyl)-2H-triazole?
4-(2-chloro-4-fluorophenyl)-2H-triazole has a molecular weight of 197.60 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-fluorophenyl)-2H-triazole is sourced from PubChem (CID 138455217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).