1-(3-chloro-4-methoxyphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile

C11H6ClF3N4O — CID 82196673

IUPAC1-(3-chloro-4-methoxyphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile
SMILESCOc1ccc(-n2nnc(C#N)c2C(F)(F)F)cc1Cl
InChIInChI=1S/C11H6ClF3N4O/c1-20-9-3-2-6(4-7(9)12)19-10(11(13,14)15)8(5-16)17-18-19/h2-4H,1H3
InChIKeyKQNQWFHTTOYBIB-UHFFFAOYSA-N
MW302.64 g/mol
LogP2.82
Rot. Bonds2

About 1-(3-chloro-4-methoxyphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile

1-(3-chloro-4-methoxyphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile (PubChem CID 82196673) has the molecular formula C11H6ClF3N4O and a molecular weight of 302.64 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile
PubChem CID82196673
Molecular FormulaC11H6ClF3N4O
Molecular Weight302.64 g/mol
Exact Mass302.02
IUPAC Name1-(3-chloro-4-methoxyphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile
SMILESCOc1ccc(-n2nnc(C#N)c2C(F)(F)F)cc1Cl
InChIInChI=1S/C11H6ClF3N4O/c1-20-9-3-2-6(4-7(9)12)19-10(11(13,14)15)8(5-16)17-18-19/h2-4H,1H3
InChIKeyKQNQWFHTTOYBIB-UHFFFAOYSA-N
XLogP2.82
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.64
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile (CID 82196673) is 1-(3-chloro-4-methoxyphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile is COc1ccc(-n2nnc(C#N)c2C(F)(F)F)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile?
The InChIKey is KQNQWFHTTOYBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClF3N4O/c1-20-9-3-2-6(4-7(9)12)19-10(11(13,14)15)8(5-16)17-18-19/h2-4H,1H3.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile?
1-(3-chloro-4-methoxyphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile has a molecular weight of 302.64 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile is sourced from PubChem (CID 82196673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).