1-(5-chloro-2-methoxyphenyl)-5-pentan-3-yltriazole-4-carbonitrile

C15H17ClN4O — CID 82198943

IUPAC1-(5-chloro-2-methoxyphenyl)-5-pentan-3-yltriazole-4-carbonitrile
SMILESCCC(CC)c1c(C#N)nnn1-c1cc(Cl)ccc1OC
InChIInChI=1S/C15H17ClN4O/c1-4-10(5-2)15-12(9-17)18-19-20(15)13-8-11(16)6-7-14(13)21-3/h6-8,10H,4-5H2,1-3H3
InChIKeyBRWZCNORQFBHKB-UHFFFAOYSA-N
MW304.78 g/mol
LogP3.70
Rot. Bonds5

About 1-(5-chloro-2-methoxyphenyl)-5-pentan-3-yltriazole-4-carbonitrile

1-(5-chloro-2-methoxyphenyl)-5-pentan-3-yltriazole-4-carbonitrile (PubChem CID 82198943) has the molecular formula C15H17ClN4O and a molecular weight of 304.78 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-5-pentan-3-yltriazole-4-carbonitrile.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-5-pentan-3-yltriazole-4-carbonitrile
PubChem CID82198943
Molecular FormulaC15H17ClN4O
Molecular Weight304.78 g/mol
Exact Mass304.11
IUPAC Name1-(5-chloro-2-methoxyphenyl)-5-pentan-3-yltriazole-4-carbonitrile
SMILESCCC(CC)c1c(C#N)nnn1-c1cc(Cl)ccc1OC
InChIInChI=1S/C15H17ClN4O/c1-4-10(5-2)15-12(9-17)18-19-20(15)13-8-11(16)6-7-14(13)21-3/h6-8,10H,4-5H2,1-3H3
InChIKeyBRWZCNORQFBHKB-UHFFFAOYSA-N
XLogP3.70
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-thiophen-2-yltriazole-4-carbonitrile
CID 94938759
1-(5-chloro-2-methylphenyl)-5-propan-2-yltriazole-4-carbonitrile
CID 82196296
5-pentan-3-yl-1-phenyltriazole-4-carbonitrile
CID 82200130
1-(4-fluorophenyl)-5-pentan-3-yltriazole-4-carbonitrile
CID 82196745
1-(2,5-dimethoxyphenyl)-5-propyltriazole-4-carbonitrile
CID 82198630
1-[(3-chlorophenyl)methyl]-5-pentan-3-yltriazole-4-carbonitrile
CID 82203628
1-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carbonitrile
CID 82196284
1-(5-chloro-2-methoxyphenyl)-5-ethyltriazole-4-carbaldehyde
CID 82198930
1-(5-chloro-2-methylphenyl)-5-(2-methylpropyl)triazole-4-carbonitrile
CID 82196308
1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-pentan-3-yltriazole-4-carbonitrile
CID 82221567

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-5-pentan-3-yltriazole-4-carbonitrile?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-5-pentan-3-yltriazole-4-carbonitrile (CID 82198943) is 1-(5-chloro-2-methoxyphenyl)-5-pentan-3-yltriazole-4-carbonitrile.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-5-pentan-3-yltriazole-4-carbonitrile?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-5-pentan-3-yltriazole-4-carbonitrile is CCC(CC)c1c(C#N)nnn1-c1cc(Cl)ccc1OC.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-5-pentan-3-yltriazole-4-carbonitrile?
The InChIKey is BRWZCNORQFBHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O/c1-4-10(5-2)15-12(9-17)18-19-20(15)13-8-11(16)6-7-14(13)21-3/h6-8,10H,4-5H2,1-3H3.
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-5-pentan-3-yltriazole-4-carbonitrile?
1-(5-chloro-2-methoxyphenyl)-5-pentan-3-yltriazole-4-carbonitrile has a molecular weight of 304.78 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-5-pentan-3-yltriazole-4-carbonitrile is sourced from PubChem (CID 82198943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).