1-(4-chloro-3-fluoro-2-methylphenyl)triazole-4-carbonitrile

C10H6ClFN4 — CID 118286822

IUPAC1-(4-chloro-3-fluoro-2-methylphenyl)triazole-4-carbonitrile
SMILESCc1c(-n2cc(C#N)nn2)ccc(Cl)c1F
InChIInChI=1S/C10H6ClFN4/c1-6-9(3-2-8(11)10(6)12)16-5-7(4-13)14-15-16/h2-3,5H,1H3
InChIKeyUKRDVXIHHFIBSZ-UHFFFAOYSA-N
MW236.64 g/mol
LogP2.24
Rot. Bonds1

About 1-(4-chloro-3-fluoro-2-methylphenyl)triazole-4-carbonitrile

1-(4-chloro-3-fluoro-2-methylphenyl)triazole-4-carbonitrile (PubChem CID 118286822) has the molecular formula C10H6ClFN4 and a molecular weight of 236.64 g/mol. Its IUPAC name is 1-(4-chloro-3-fluoro-2-methylphenyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name1-(4-chloro-3-fluoro-2-methylphenyl)triazole-4-carbonitrile
PubChem CID118286822
Molecular FormulaC10H6ClFN4
Molecular Weight236.64 g/mol
Exact Mass236.03
IUPAC Name1-(4-chloro-3-fluoro-2-methylphenyl)triazole-4-carbonitrile
SMILESCc1c(-n2cc(C#N)nn2)ccc(Cl)c1F
InChIInChI=1S/C10H6ClFN4/c1-6-9(3-2-8(11)10(6)12)16-5-7(4-13)14-15-16/h2-3,5H,1H3
InChIKeyUKRDVXIHHFIBSZ-UHFFFAOYSA-N
XLogP2.24
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.64
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluoro-2-methylphenyl)triazole-4-carbonitrile?
The IUPAC name of 1-(4-chloro-3-fluoro-2-methylphenyl)triazole-4-carbonitrile (CID 118286822) is 1-(4-chloro-3-fluoro-2-methylphenyl)triazole-4-carbonitrile.
What is the SMILES notation for 1-(4-chloro-3-fluoro-2-methylphenyl)triazole-4-carbonitrile?
The canonical SMILES for 1-(4-chloro-3-fluoro-2-methylphenyl)triazole-4-carbonitrile is Cc1c(-n2cc(C#N)nn2)ccc(Cl)c1F.
What is the InChIKey of 1-(4-chloro-3-fluoro-2-methylphenyl)triazole-4-carbonitrile?
The InChIKey is UKRDVXIHHFIBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClFN4/c1-6-9(3-2-8(11)10(6)12)16-5-7(4-13)14-15-16/h2-3,5H,1H3.
What are the key properties of 1-(4-chloro-3-fluoro-2-methylphenyl)triazole-4-carbonitrile?
1-(4-chloro-3-fluoro-2-methylphenyl)triazole-4-carbonitrile has a molecular weight of 236.64 g/mol, XLogP of 2.24, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-fluoro-2-methylphenyl)triazole-4-carbonitrile is sourced from PubChem (CID 118286822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).