1-[(2-chloro-5-fluorophenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid

C14H15ClFN3O2 — CID 102645693

IUPAC1-[(2-chloro-5-fluorophenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
SMILESCC(C)Cc1c(C(=O)O)nnn1Cc1cc(F)ccc1Cl
InChIInChI=1S/C14H15ClFN3O2/c1-8(2)5-12-13(14(20)21)17-18-19(12)7-9-6-10(16)3-4-11(9)15/h3-4,6,8H,5,7H2,1-2H3,(H,20,21)
InChIKeyNWCJBFBZVZZOHU-UHFFFAOYSA-N
MW311.74 g/mol
LogP3.02
Rot. Bonds5

About 1-[(2-chloro-5-fluorophenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid

1-[(2-chloro-5-fluorophenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid (PubChem CID 102645693) has the molecular formula C14H15ClFN3O2 and a molecular weight of 311.74 g/mol. Its IUPAC name is 1-[(2-chloro-5-fluorophenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chloro-5-fluorophenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
PubChem CID102645693
Molecular FormulaC14H15ClFN3O2
Molecular Weight311.74 g/mol
Exact Mass311.08
IUPAC Name1-[(2-chloro-5-fluorophenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
SMILESCC(C)Cc1c(C(=O)O)nnn1Cc1cc(F)ccc1Cl
InChIInChI=1S/C14H15ClFN3O2/c1-8(2)5-12-13(14(20)21)17-18-19(12)7-9-6-10(16)3-4-11(9)15/h3-4,6,8H,5,7H2,1-2H3,(H,20,21)
InChIKeyNWCJBFBZVZZOHU-UHFFFAOYSA-N
XLogP3.02
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.74
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2,4-dichlorophenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645678
1-[(3,4-dichlorophenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645581
5-tert-butyl-1-[(2-chloro-5-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 102619730
1-[(2,5-dichlorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 65321554
1-[(2,4-difluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 53193049
1-(carboxymethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 82202252
5-ethyl-1-[(4-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 53366340
5-(2-methylpropyl)-1-[(3-methyl-2-pyridinyl)methyl]triazole-4-carboxylic acid
CID 102645761
5-(2-aminoethyl)-1-[(5-chloro-2-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 103119176
1-[(4-chloro-3-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 107886077
1-[(3-chloro-2-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 102858558
5-(2-aminoethyl)-1-[(2-bromo-4-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 103118845

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-5-fluorophenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid?
The IUPAC name of 1-[(2-chloro-5-fluorophenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid (CID 102645693) is 1-[(2-chloro-5-fluorophenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(2-chloro-5-fluorophenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[(2-chloro-5-fluorophenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid is CC(C)Cc1c(C(=O)O)nnn1Cc1cc(F)ccc1Cl.
What is the InChIKey of 1-[(2-chloro-5-fluorophenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid?
The InChIKey is NWCJBFBZVZZOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFN3O2/c1-8(2)5-12-13(14(20)21)17-18-19(12)7-9-6-10(16)3-4-11(9)15/h3-4,6,8H,5,7H2,1-2H3,(H,20,21).
What are the key properties of 1-[(2-chloro-5-fluorophenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid?
1-[(2-chloro-5-fluorophenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid has a molecular weight of 311.74 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-5-fluorophenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102645693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).