1-(3-chloro-4-methoxyphenyl)-5-cyclobutyltriazole-4-carbonitrile

C14H13ClN4O — CID 82196675

IUPAC1-(3-chloro-4-methoxyphenyl)-5-cyclobutyltriazole-4-carbonitrile
SMILESCOc1ccc(-n2nnc(C#N)c2C2CCC2)cc1Cl
InChIInChI=1S/C14H13ClN4O/c1-20-13-6-5-10(7-11(13)15)19-14(9-3-2-4-9)12(8-16)17-18-19/h5-7,9H,2-4H2,1H3
InChIKeyAKIFKYGZYOEYPT-UHFFFAOYSA-N
MW288.74 g/mol
LogP3.07
Rot. Bonds3

About 1-(3-chloro-4-methoxyphenyl)-5-cyclobutyltriazole-4-carbonitrile

1-(3-chloro-4-methoxyphenyl)-5-cyclobutyltriazole-4-carbonitrile (PubChem CID 82196675) has the molecular formula C14H13ClN4O and a molecular weight of 288.74 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-5-cyclobutyltriazole-4-carbonitrile.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-5-cyclobutyltriazole-4-carbonitrile
PubChem CID82196675
Molecular FormulaC14H13ClN4O
Molecular Weight288.74 g/mol
Exact Mass288.08
IUPAC Name1-(3-chloro-4-methoxyphenyl)-5-cyclobutyltriazole-4-carbonitrile
SMILESCOc1ccc(-n2nnc(C#N)c2C2CCC2)cc1Cl
InChIInChI=1S/C14H13ClN4O/c1-20-13-6-5-10(7-11(13)15)19-14(9-3-2-4-9)12(8-16)17-18-19/h5-7,9H,2-4H2,1H3
InChIKeyAKIFKYGZYOEYPT-UHFFFAOYSA-N
XLogP3.07
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.74
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-chloro-4-methoxyphenyl)-5-cyclohexyltriazole-4-carbonitrile
CID 94937335
5-cyclopropyl-1-(4-methoxy-3-nitrophenyl)triazole-4-carbonitrile
CID 82197402
5-cyclobutyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbonitrile
CID 82199601
[5-cyclobutyl-1-(3,4-dimethoxyphenyl)triazol-4-yl]methanamine
CID 82199564
methyl 3-(4-cyano-5-cyclohexyltriazol-1-yl)benzoate
CID 94940019
1-(3-chloro-4-fluorophenyl)-5-(oxolan-2-yl)triazole-4-carbonitrile
CID 82195385
1-(4-butoxyphenyl)-5-cyclopropyltriazole-4-carbonitrile
CID 82200464
3-(4-cyano-5-cyclohexyltriazol-1-yl)benzoic acid
CID 82197319
5-cyclobutyl-1-(2-ethylphenyl)triazole-4-carbonitrile
CID 82195145
1-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile
CID 82199546
1-(4-butylphenyl)-5-cyclopropyltriazole-4-carbonitrile
CID 82195929
3-(4-cyano-5-cyclopropyltriazol-1-yl)benzoic acid
CID 82197313

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-5-cyclobutyltriazole-4-carbonitrile?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-5-cyclobutyltriazole-4-carbonitrile (CID 82196675) is 1-(3-chloro-4-methoxyphenyl)-5-cyclobutyltriazole-4-carbonitrile.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-5-cyclobutyltriazole-4-carbonitrile?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-5-cyclobutyltriazole-4-carbonitrile is COc1ccc(-n2nnc(C#N)c2C2CCC2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-5-cyclobutyltriazole-4-carbonitrile?
The InChIKey is AKIFKYGZYOEYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O/c1-20-13-6-5-10(7-11(13)15)19-14(9-3-2-4-9)12(8-16)17-18-19/h5-7,9H,2-4H2,1H3.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-5-cyclobutyltriazole-4-carbonitrile?
1-(3-chloro-4-methoxyphenyl)-5-cyclobutyltriazole-4-carbonitrile has a molecular weight of 288.74 g/mol, XLogP of 3.07, 3 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-cyclobutyltriazole-4-carbonitrile is sourced from PubChem (CID 82196675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).