1-[(2,5-dichlorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid

C13H13Cl2N3O2 — CID 65321554

IUPAC1-[(2,5-dichlorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
SMILESCC(C)c1c(C(=O)O)nnn1Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C13H13Cl2N3O2/c1-7(2)12-11(13(19)20)16-17-18(12)6-8-5-9(14)3-4-10(8)15/h3-5,7H,6H2,1-2H3,(H,19,20)
InChIKeyFIBNWRYLCAHHHR-UHFFFAOYSA-N
MW314.17 g/mol
LogP3.45
Rot. Bonds4

About 1-[(2,5-dichlorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid

1-[(2,5-dichlorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid (PubChem CID 65321554) has the molecular formula C13H13Cl2N3O2 and a molecular weight of 314.17 g/mol. Its IUPAC name is 1-[(2,5-dichlorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2,5-dichlorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
PubChem CID65321554
Molecular FormulaC13H13Cl2N3O2
Molecular Weight314.17 g/mol
Exact Mass313.04
IUPAC Name1-[(2,5-dichlorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
SMILESCC(C)c1c(C(=O)O)nnn1Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C13H13Cl2N3O2/c1-7(2)12-11(13(19)20)16-17-18(12)6-8-5-9(14)3-4-10(8)15/h3-5,7H,6H2,1-2H3,(H,19,20)
InChIKeyFIBNWRYLCAHHHR-UHFFFAOYSA-N
XLogP3.45
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.17
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-chloro-3-fluorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 115984150
1-[(3,4-difluorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 82929585
1-[(4-methylsulfanylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 62059162
1-[(2,4-dichlorophenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645678
1-[(2-chloro-5-fluorophenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645693
1-[(4-chlorophenyl)methyl]-5-pentan-3-yltriazole-4-carboxylic acid
CID 94942298
1-ethyl-5-propan-2-yltriazole-4-carboxylic acid
CID 62061254
methyl 1-[(2-chloro-4-methylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylate
CID 106869336
methyl 1-[(4-bromo-2-chlorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylate
CID 102644053
5-tert-butyl-1-[(2-chloro-5-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 102619730
1-[(5-bromo-2-pyridinyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 113455779
5-(2-aminoethyl)-1-[(5-chloro-2-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 103119176

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dichlorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid?
The IUPAC name of 1-[(2,5-dichlorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid (CID 65321554) is 1-[(2,5-dichlorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[(2,5-dichlorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-[(2,5-dichlorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid is CC(C)c1c(C(=O)O)nnn1Cc1cc(Cl)ccc1Cl.
What is the InChIKey of 1-[(2,5-dichlorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid?
The InChIKey is FIBNWRYLCAHHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N3O2/c1-7(2)12-11(13(19)20)16-17-18(12)6-8-5-9(14)3-4-10(8)15/h3-5,7H,6H2,1-2H3,(H,19,20).
What are the key properties of 1-[(2,5-dichlorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid?
1-[(2,5-dichlorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid has a molecular weight of 314.17 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dichlorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid is sourced from PubChem (CID 65321554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).