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

C11H11Cl2N3O2 — CID 70416921

IUPAC1-[(2-chlorophenyl)methyl]-5-methyltriazole-4-carboxylic acid;hydrochloride
SMILESCc1c(C(=O)O)nnn1Cc1ccccc1Cl.Cl
InChIInChI=1S/C11H10ClN3O2.ClH/c1-7-10(11(16)17)13-14-15(7)6-8-4-2-3-5-9(8)12;/h2-5H,6H2,1H3,(H,16,17);1H
InChIKeyGKKCYKGJUOZRMB-UHFFFAOYSA-N
MW288.13 g/mol
LogP2.41
Rot. Bonds3

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

1-[(2-chlorophenyl)methyl]-5-methyltriazole-4-carboxylic acid;hydrochloride (PubChem CID 70416921) has the molecular formula C11H11Cl2N3O2 and a molecular weight of 288.13 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-5-methyltriazole-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-5-methyltriazole-4-carboxylic acid;hydrochloride
PubChem CID70416921
Molecular FormulaC11H11Cl2N3O2
Molecular Weight288.13 g/mol
Exact Mass287.02
IUPAC Name1-[(2-chlorophenyl)methyl]-5-methyltriazole-4-carboxylic acid;hydrochloride
SMILESCc1c(C(=O)O)nnn1Cc1ccccc1Cl.Cl
InChIInChI=1S/C11H10ClN3O2.ClH/c1-7-10(11(16)17)13-14-15(7)6-8-4-2-3-5-9(8)12;/h2-5H,6H2,1H3,(H,16,17);1H
InChIKeyGKKCYKGJUOZRMB-UHFFFAOYSA-N
XLogP2.41
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.13
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-chlorophenyl)methyl]-5-methoxytriazole-4-carboxylic acid;hydrochloride
CID 70416302
[1-[(2-chlorophenyl)methyl]-5-methyltriazol-4-yl] hydrogen carbonate
CID 70516745
5-methyl-1-[(2-nitrophenyl)methyl]triazole-4-carboxylic acid
CID 62054202
1-[(2-chlorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid
CID 55029564
[1-[(2-chlorophenyl)methyl]-5-methyltriazol-4-yl]methanol
CID 82203375
1-[(2-chlorophenyl)methyl]-5-methyltriazole-4-carbaldehyde
CID 82203377
5-amino-1-[(2-chlorophenyl)methyl]triazole-4-carboxamide
CID 2815312
ethyl 5-(chloromethyl)-1-[(2-chlorophenyl)methyl]triazole-4-carboxylate
CID 103109438
1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 2451344
1-[(4-bromophenyl)methyl]-5-methyltriazole-4-carboxylic acid
CID 2794828
1-[(3-chloro-1-benzothiophen-2-yl)methyl]-5-methyltriazole-4-carboxylic acid
CID 62053864
1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carboxylic acid
CID 53364684

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-5-methyltriazole-4-carboxylic acid;hydrochloride?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-5-methyltriazole-4-carboxylic acid;hydrochloride (CID 70416921) is 1-[(2-chlorophenyl)methyl]-5-methyltriazole-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-5-methyltriazole-4-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-5-methyltriazole-4-carboxylic acid;hydrochloride is Cc1c(C(=O)O)nnn1Cc1ccccc1Cl.Cl.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-5-methyltriazole-4-carboxylic acid;hydrochloride?
The InChIKey is GKKCYKGJUOZRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O2.ClH/c1-7-10(11(16)17)13-14-15(7)6-8-4-2-3-5-9(8)12;/h2-5H,6H2,1H3,(H,16,17);1H.
What are the key properties of 1-[(2-chlorophenyl)methyl]-5-methyltriazole-4-carboxylic acid;hydrochloride?
1-[(2-chlorophenyl)methyl]-5-methyltriazole-4-carboxylic acid;hydrochloride has a molecular weight of 288.13 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-5-methyltriazole-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 70416921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).