5-chloro-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid

C11H10ClN3O3 — CID 13436393

IUPAC5-chloro-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
SMILESCOc1ccc(Cn2nnc(C(=O)O)c2Cl)cc1
InChIInChI=1S/C11H10ClN3O3/c1-18-8-4-2-7(3-5-8)6-15-10(12)9(11(16)17)13-14-15/h2-5H,6H2,1H3,(H,16,17)
InChIKeyWGIBGZKHUOBOCE-UHFFFAOYSA-N
MW267.67 g/mol
LogP1.69
Rot. Bonds4

About 5-chloro-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid

5-chloro-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid (PubChem CID 13436393) has the molecular formula C11H10ClN3O3 and a molecular weight of 267.67 g/mol. Its IUPAC name is 5-chloro-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-chloro-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
PubChem CID13436393
Molecular FormulaC11H10ClN3O3
Molecular Weight267.67 g/mol
Exact Mass267.04
IUPAC Name5-chloro-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
SMILESCOc1ccc(Cn2nnc(C(=O)O)c2Cl)cc1
InChIInChI=1S/C11H10ClN3O3/c1-18-8-4-2-7(3-5-8)6-15-10(12)9(11(16)17)13-14-15/h2-5H,6H2,1H3,(H,16,17)
InChIKeyWGIBGZKHUOBOCE-UHFFFAOYSA-N
XLogP1.69
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.67
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642733
5-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 102644508
3-[(4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxylic acid
CID 82384081
1-[(4-methoxyphenyl)methyl]tetrazole-5-carboxylic acid
CID 12752372
5-chloro-1-[(3-methylphenyl)methyl]triazole-4-carboxylic acid
CID 102544050
methyl 5-chloro-1-[(4-methylphenyl)methyl]triazole-4-carboxylate
CID 170267219
5-[1-(3,5-dichlorophenyl)piperidin-4-yl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 155422196
5-(7-chloroquinolin-3-yl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 155422178
3-[(4-methoxyphenyl)methyl]-5-[4-(methylamino)benzoyl]triazole-4-carboxylic acid
CID 18937617
5-[[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]-methylamino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 155421842
5-amino-1-[(4-chlorophenyl)methyl]triazole-4-carboxylic acid
CID 46948721
1-[(4-methoxyphenyl)methyl]-5-[[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl]triazole-4-carboxylic acid
CID 155422135

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 5-chloro-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid (CID 13436393) is 5-chloro-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-chloro-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-chloro-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid is COc1ccc(Cn2nnc(C(=O)O)c2Cl)cc1.
What is the InChIKey of 5-chloro-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid?
The InChIKey is WGIBGZKHUOBOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O3/c1-18-8-4-2-7(3-5-8)6-15-10(12)9(11(16)17)13-14-15/h2-5H,6H2,1H3,(H,16,17).
What are the key properties of 5-chloro-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid?
5-chloro-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid has a molecular weight of 267.67 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 13436393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).