1-[(3,4-dichlorophenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid

C14H15Cl2N3O2 — CID 102645581

IUPAC1-[(3,4-dichlorophenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
SMILESCC(C)Cc1c(C(=O)O)nnn1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H15Cl2N3O2/c1-8(2)5-12-13(14(20)21)17-18-19(12)7-9-3-4-10(15)11(16)6-9/h3-4,6,8H,5,7H2,1-2H3,(H,20,21)
InChIKeyIPRXKUPKOXYXRJ-UHFFFAOYSA-N
MW328.20 g/mol
LogP3.53
Rot. Bonds5

About 1-[(3,4-dichlorophenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid

1-[(3,4-dichlorophenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid (PubChem CID 102645581) has the molecular formula C14H15Cl2N3O2 and a molecular weight of 328.20 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
PubChem CID102645581
Molecular FormulaC14H15Cl2N3O2
Molecular Weight328.20 g/mol
Exact Mass327.05
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
SMILESCC(C)Cc1c(C(=O)O)nnn1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H15Cl2N3O2/c1-8(2)5-12-13(14(20)21)17-18-19(12)7-9-3-4-10(15)11(16)6-9/h3-4,6,8H,5,7H2,1-2H3,(H,20,21)
InChIKeyIPRXKUPKOXYXRJ-UHFFFAOYSA-N
XLogP3.53
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.20
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-chloro-5-fluorophenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645693
1-[(2,4-dichlorophenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645678
[1-[(3,4-dichlorophenyl)methyl]-5-(2-methylpropyl)triazol-4-yl]methanamine
CID 94943700
5-ethyl-1-[(4-propan-2-ylphenyl)methyl]triazole-4-carboxylic acid
CID 62060762
1-[(4-chloro-3-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 107886077
1-(carboxymethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 82202252
5-(2-methylpropyl)-1-[(3-methyl-2-pyridinyl)methyl]triazole-4-carboxylic acid
CID 102645761
5-ethyl-1-[(4-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 53366340
1-[(4-bromophenyl)methyl]-5-ethyltriazole-4-carboxylic acid
CID 53489605
1-(3-amino-2-methyl-3-oxopropyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645494
5-(2-methylpropyl)-1-(2-pyridin-3-ylethyl)triazole-4-carboxylic acid
CID 102645727
5-(2-methylpropyl)-1-(1-phenylethyl)triazole-4-carboxylic acid
CID 82206153

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid (CID 102645581) is 1-[(3,4-dichlorophenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid is CC(C)Cc1c(C(=O)O)nnn1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid?
The InChIKey is IPRXKUPKOXYXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2N3O2/c1-8(2)5-12-13(14(20)21)17-18-19(12)7-9-3-4-10(15)11(16)6-9/h3-4,6,8H,5,7H2,1-2H3,(H,20,21).
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid?
1-[(3,4-dichlorophenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid has a molecular weight of 328.20 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102645581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).