1-[(2-chlorophenyl)methyl]-5-methoxytriazole-4-carboxylic acid;hydrochloride

C11H11Cl2N3O3 — CID 70416302

IUPAC1-[(2-chlorophenyl)methyl]-5-methoxytriazole-4-carboxylic acid;hydrochloride
SMILESCOc1c(C(=O)O)nnn1Cc1ccccc1Cl.Cl
InChIInChI=1S/C11H10ClN3O3.ClH/c1-18-10-9(11(16)17)13-14-15(10)6-7-4-2-3-5-8(7)12;/h2-5H,6H2,1H3,(H,16,17);1H
InChIKeyXTPPSXJHXRHFKO-UHFFFAOYSA-N
MW304.13 g/mol
LogP2.11
Rot. Bonds4

About 1-[(2-chlorophenyl)methyl]-5-methoxytriazole-4-carboxylic acid;hydrochloride

1-[(2-chlorophenyl)methyl]-5-methoxytriazole-4-carboxylic acid;hydrochloride (PubChem CID 70416302) has the molecular formula C11H11Cl2N3O3 and a molecular weight of 304.13 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-5-methoxytriazole-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-5-methoxytriazole-4-carboxylic acid;hydrochloride
PubChem CID70416302
Molecular FormulaC11H11Cl2N3O3
Molecular Weight304.13 g/mol
Exact Mass303.02
IUPAC Name1-[(2-chlorophenyl)methyl]-5-methoxytriazole-4-carboxylic acid;hydrochloride
SMILESCOc1c(C(=O)O)nnn1Cc1ccccc1Cl.Cl
InChIInChI=1S/C11H10ClN3O3.ClH/c1-18-10-9(11(16)17)13-14-15(10)6-7-4-2-3-5-8(7)12;/h2-5H,6H2,1H3,(H,16,17);1H
InChIKeyXTPPSXJHXRHFKO-UHFFFAOYSA-N
XLogP2.11
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.13
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-5-methoxytriazole-4-carboxylic acid;hydrochloride?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-5-methoxytriazole-4-carboxylic acid;hydrochloride (CID 70416302) is 1-[(2-chlorophenyl)methyl]-5-methoxytriazole-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-5-methoxytriazole-4-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-5-methoxytriazole-4-carboxylic acid;hydrochloride is COc1c(C(=O)O)nnn1Cc1ccccc1Cl.Cl.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-5-methoxytriazole-4-carboxylic acid;hydrochloride?
The InChIKey is XTPPSXJHXRHFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O3.ClH/c1-18-10-9(11(16)17)13-14-15(10)6-7-4-2-3-5-8(7)12;/h2-5H,6H2,1H3,(H,16,17);1H.
What are the key properties of 1-[(2-chlorophenyl)methyl]-5-methoxytriazole-4-carboxylic acid;hydrochloride?
1-[(2-chlorophenyl)methyl]-5-methoxytriazole-4-carboxylic acid;hydrochloride has a molecular weight of 304.13 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-5-methoxytriazole-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 70416302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).