5-(2-chloro-6-fluorophenyl)-2H-triazole-4-carbonitrile

C9H4ClFN4 — CID 6414800

IUPAC5-(2-chloro-6-fluorophenyl)-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1c(F)cccc1Cl
InChIInChI=1S/C9H4ClFN4/c10-5-2-1-3-6(11)8(5)9-7(4-12)13-15-14-9/h1-3H,(H,13,14,15)
InChIKeyNAFZWDIEWCHGLA-UHFFFAOYSA-N
MW222.61 g/mol
LogP2.14
Rot. Bonds1

About 5-(2-chloro-6-fluorophenyl)-2H-triazole-4-carbonitrile

5-(2-chloro-6-fluorophenyl)-2H-triazole-4-carbonitrile (PubChem CID 6414800) has the molecular formula C9H4ClFN4 and a molecular weight of 222.61 g/mol. Its IUPAC name is 5-(2-chloro-6-fluorophenyl)-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-(2-chloro-6-fluorophenyl)-2H-triazole-4-carbonitrile
PubChem CID6414800
Molecular FormulaC9H4ClFN4
Molecular Weight222.61 g/mol
Exact Mass222.01
IUPAC Name5-(2-chloro-6-fluorophenyl)-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1c(F)cccc1Cl
InChIInChI=1S/C9H4ClFN4/c10-5-2-1-3-6(11)8(5)9-7(4-12)13-15-14-9/h1-3H,(H,13,14,15)
InChIKeyNAFZWDIEWCHGLA-UHFFFAOYSA-N
XLogP2.14
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.61
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-6-fluorophenyl)-2H-triazole-4-carbonitrile?
The IUPAC name of 5-(2-chloro-6-fluorophenyl)-2H-triazole-4-carbonitrile (CID 6414800) is 5-(2-chloro-6-fluorophenyl)-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-(2-chloro-6-fluorophenyl)-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-(2-chloro-6-fluorophenyl)-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1c(F)cccc1Cl.
What is the InChIKey of 5-(2-chloro-6-fluorophenyl)-2H-triazole-4-carbonitrile?
The InChIKey is NAFZWDIEWCHGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClFN4/c10-5-2-1-3-6(11)8(5)9-7(4-12)13-15-14-9/h1-3H,(H,13,14,15).
What are the key properties of 5-(2-chloro-6-fluorophenyl)-2H-triazole-4-carbonitrile?
5-(2-chloro-6-fluorophenyl)-2H-triazole-4-carbonitrile has a molecular weight of 222.61 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-6-fluorophenyl)-2H-triazole-4-carbonitrile is sourced from PubChem (CID 6414800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).