1-[(4-chlorophenyl)methyl]-5-pentan-3-yltriazole-4-carboxylic acid

C15H18ClN3O2 — CID 94942298

IUPAC1-[(4-chlorophenyl)methyl]-5-pentan-3-yltriazole-4-carboxylic acid
SMILESCCC(CC)c1c(C(=O)O)nnn1Cc1ccc(Cl)cc1
InChIInChI=1S/C15H18ClN3O2/c1-3-11(4-2)14-13(15(20)21)17-18-19(14)9-10-5-7-12(16)8-6-10/h5-8,11H,3-4,9H2,1-2H3,(H,20,21)
InChIKeyJFQZWDBGWUJFGE-UHFFFAOYSA-N
MW307.78 g/mol
LogP3.58
Rot. Bonds6

About 1-[(4-chlorophenyl)methyl]-5-pentan-3-yltriazole-4-carboxylic acid

1-[(4-chlorophenyl)methyl]-5-pentan-3-yltriazole-4-carboxylic acid (PubChem CID 94942298) has the molecular formula C15H18ClN3O2 and a molecular weight of 307.78 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-5-pentan-3-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-5-pentan-3-yltriazole-4-carboxylic acid
PubChem CID94942298
Molecular FormulaC15H18ClN3O2
Molecular Weight307.78 g/mol
Exact Mass307.11
IUPAC Name1-[(4-chlorophenyl)methyl]-5-pentan-3-yltriazole-4-carboxylic acid
SMILESCCC(CC)c1c(C(=O)O)nnn1Cc1ccc(Cl)cc1
InChIInChI=1S/C15H18ClN3O2/c1-3-11(4-2)14-13(15(20)21)17-18-19(14)9-10-5-7-12(16)8-6-10/h5-8,11H,3-4,9H2,1-2H3,(H,20,21)
InChIKeyJFQZWDBGWUJFGE-UHFFFAOYSA-N
XLogP3.58
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-1-[(4-chlorophenyl)methyl]triazole-4-carboxylic acid
CID 46948721
1-(carboxymethyl)-5-pentan-3-yltriazole-4-carboxylic acid
CID 82202226
1-[(4-fluorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 55030141
1-[(3,4-difluorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 82929585
1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 94942577
1-[(4-methylsulfanylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 62059162
1-[(4-chlorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid
CID 62055610
1-[(4-bromophenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644552
5-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 102644508
5-ethyl-1-[(4-propan-2-ylphenyl)methyl]triazole-4-carboxylic acid
CID 62060762
1-[(2,5-dichlorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 65321554
1-[(3-bromo-4-fluorophenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644739

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-5-pentan-3-yltriazole-4-carboxylic acid?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-5-pentan-3-yltriazole-4-carboxylic acid (CID 94942298) is 1-[(4-chlorophenyl)methyl]-5-pentan-3-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-5-pentan-3-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-5-pentan-3-yltriazole-4-carboxylic acid is CCC(CC)c1c(C(=O)O)nnn1Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-5-pentan-3-yltriazole-4-carboxylic acid?
The InChIKey is JFQZWDBGWUJFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O2/c1-3-11(4-2)14-13(15(20)21)17-18-19(14)9-10-5-7-12(16)8-6-10/h5-8,11H,3-4,9H2,1-2H3,(H,20,21).
What are the key properties of 1-[(4-chlorophenyl)methyl]-5-pentan-3-yltriazole-4-carboxylic acid?
1-[(4-chlorophenyl)methyl]-5-pentan-3-yltriazole-4-carboxylic acid has a molecular weight of 307.78 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-5-pentan-3-yltriazole-4-carboxylic acid is sourced from PubChem (CID 94942298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).