4-(4-chloro-3-fluoro-2-methylphenyl)-2H-triazole

C9H7ClFN3 — CID 90060329

IUPAC4-(4-chloro-3-fluoro-2-methylphenyl)-2H-triazole
SMILESCc1c(-c2cn[nH]n2)ccc(Cl)c1F
InChIInChI=1S/C9H7ClFN3/c1-5-6(8-4-12-14-13-8)2-3-7(10)9(5)11/h2-4H,1H3,(H,12,13,14)
InChIKeyCKHINCYJCJHTNW-UHFFFAOYSA-N
MW211.63 g/mol
LogP2.57
Rot. Bonds1

About 4-(4-chloro-3-fluoro-2-methylphenyl)-2H-triazole

4-(4-chloro-3-fluoro-2-methylphenyl)-2H-triazole (PubChem CID 90060329) has the molecular formula C9H7ClFN3 and a molecular weight of 211.63 g/mol. Its IUPAC name is 4-(4-chloro-3-fluoro-2-methylphenyl)-2H-triazole.

Molecular Properties

Compound Name4-(4-chloro-3-fluoro-2-methylphenyl)-2H-triazole
PubChem CID90060329
Molecular FormulaC9H7ClFN3
Molecular Weight211.63 g/mol
Exact Mass211.03
IUPAC Name4-(4-chloro-3-fluoro-2-methylphenyl)-2H-triazole
SMILESCc1c(-c2cn[nH]n2)ccc(Cl)c1F
InChIInChI=1S/C9H7ClFN3/c1-5-6(8-4-12-14-13-8)2-3-7(10)9(5)11/h2-4H,1H3,(H,12,13,14)
InChIKeyCKHINCYJCJHTNW-UHFFFAOYSA-N
XLogP2.57
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.63
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-fluoro-2-methylphenyl)-2H-triazole?
The IUPAC name of 4-(4-chloro-3-fluoro-2-methylphenyl)-2H-triazole (CID 90060329) is 4-(4-chloro-3-fluoro-2-methylphenyl)-2H-triazole.
What is the SMILES notation for 4-(4-chloro-3-fluoro-2-methylphenyl)-2H-triazole?
The canonical SMILES for 4-(4-chloro-3-fluoro-2-methylphenyl)-2H-triazole is Cc1c(-c2cn[nH]n2)ccc(Cl)c1F.
What is the InChIKey of 4-(4-chloro-3-fluoro-2-methylphenyl)-2H-triazole?
The InChIKey is CKHINCYJCJHTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFN3/c1-5-6(8-4-12-14-13-8)2-3-7(10)9(5)11/h2-4H,1H3,(H,12,13,14).
What are the key properties of 4-(4-chloro-3-fluoro-2-methylphenyl)-2H-triazole?
4-(4-chloro-3-fluoro-2-methylphenyl)-2H-triazole has a molecular weight of 211.63 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-fluoro-2-methylphenyl)-2H-triazole is sourced from PubChem (CID 90060329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).