1-(5-chloro-2-methylphenyl)-5-propan-2-yltriazole-4-carbonitrile

C13H13ClN4 — CID 82196296

IUPAC1-(5-chloro-2-methylphenyl)-5-propan-2-yltriazole-4-carbonitrile
SMILESCc1ccc(Cl)cc1-n1nnc(C#N)c1C(C)C
InChIInChI=1S/C13H13ClN4/c1-8(2)13-11(7-15)16-17-18(13)12-6-10(14)5-4-9(12)3/h4-6,8H,1-3H3
InChIKeyCFMFEBXONPQXNL-UHFFFAOYSA-N
MW260.73 g/mol
LogP3.22
Rot. Bonds2

About 1-(5-chloro-2-methylphenyl)-5-propan-2-yltriazole-4-carbonitrile

1-(5-chloro-2-methylphenyl)-5-propan-2-yltriazole-4-carbonitrile (PubChem CID 82196296) has the molecular formula C13H13ClN4 and a molecular weight of 260.73 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-5-propan-2-yltriazole-4-carbonitrile.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-5-propan-2-yltriazole-4-carbonitrile
PubChem CID82196296
Molecular FormulaC13H13ClN4
Molecular Weight260.73 g/mol
Exact Mass260.08
IUPAC Name1-(5-chloro-2-methylphenyl)-5-propan-2-yltriazole-4-carbonitrile
SMILESCc1ccc(Cl)cc1-n1nnc(C#N)c1C(C)C
InChIInChI=1S/C13H13ClN4/c1-8(2)13-11(7-15)16-17-18(13)12-6-10(14)5-4-9(12)3/h4-6,8H,1-3H3
InChIKeyCFMFEBXONPQXNL-UHFFFAOYSA-N
XLogP3.22
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.73
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carbonitrile
CID 82196284
1-(5-chloro-2-methylphenyl)-5-(2-methylpropyl)triazole-4-carbonitrile
CID 82196308
1-(4-chloro-2-methylphenyl)-5-pentan-3-yltriazole-4-carbonitrile
CID 82195204
1-(2-methoxy-5-methylphenyl)-5-propan-2-yltriazole-4-carbonitrile
CID 82200655
1-(5-chloro-2-methoxyphenyl)-5-pentan-3-yltriazole-4-carbonitrile
CID 82198943
5-tert-butyl-1-(4-chloro-2-methylphenyl)triazole-4-carbonitrile
CID 82195201
1-(4-chloro-2-methylphenyl)-5-phenyltriazole-4-carbonitrile
CID 82195223
1-[1-(5-chloro-2-methylphenyl)-5-methyltriazol-4-yl]-N-methylethanamine
CID 43671154
1-(2,5-dimethylphenyl)-5-propan-2-yltriazol-4-amine
CID 79500843
5-propan-2-yl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbonitrile
CID 82199585
5-(3,4-difluorophenyl)-1-(2,5-dimethylphenyl)triazole-4-carbonitrile
CID 94936082
5-tert-butyl-1-(2,5-dimethylphenyl)triazole-4-carbonitrile
CID 82195795

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-5-propan-2-yltriazole-4-carbonitrile?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-5-propan-2-yltriazole-4-carbonitrile (CID 82196296) is 1-(5-chloro-2-methylphenyl)-5-propan-2-yltriazole-4-carbonitrile.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-5-propan-2-yltriazole-4-carbonitrile?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-5-propan-2-yltriazole-4-carbonitrile is Cc1ccc(Cl)cc1-n1nnc(C#N)c1C(C)C.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-5-propan-2-yltriazole-4-carbonitrile?
The InChIKey is CFMFEBXONPQXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4/c1-8(2)13-11(7-15)16-17-18(13)12-6-10(14)5-4-9(12)3/h4-6,8H,1-3H3.
What are the key properties of 1-(5-chloro-2-methylphenyl)-5-propan-2-yltriazole-4-carbonitrile?
1-(5-chloro-2-methylphenyl)-5-propan-2-yltriazole-4-carbonitrile has a molecular weight of 260.73 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-5-propan-2-yltriazole-4-carbonitrile is sourced from PubChem (CID 82196296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).