5-amino-2-benzyltriazole-4-carboxylic acid

C10H10N4O2 — CID 84724246

IUPAC5-amino-2-benzyltriazole-4-carboxylic acid
SMILESNc1nn(Cc2ccccc2)nc1C(=O)O
InChIInChI=1S/C10H10N4O2/c11-9-8(10(15)16)12-14(13-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,11,13)(H,15,16)
InChIKeySUMXOLPZQMVXAM-UHFFFAOYSA-N
MW218.22 g/mol
LogP0.61
Rot. Bonds3

About 5-amino-2-benzyltriazole-4-carboxylic acid

5-amino-2-benzyltriazole-4-carboxylic acid (PubChem CID 84724246) has the molecular formula C10H10N4O2 and a molecular weight of 218.22 g/mol. Its IUPAC name is 5-amino-2-benzyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name5-amino-2-benzyltriazole-4-carboxylic acid
PubChem CID84724246
Molecular FormulaC10H10N4O2
Molecular Weight218.22 g/mol
Exact Mass218.08
IUPAC Name5-amino-2-benzyltriazole-4-carboxylic acid
SMILESNc1nn(Cc2ccccc2)nc1C(=O)O
InChIInChI=1S/C10H10N4O2/c11-9-8(10(15)16)12-14(13-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,11,13)(H,15,16)
InChIKeySUMXOLPZQMVXAM-UHFFFAOYSA-N
XLogP0.61
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 82589961
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1-(5-amino-1-benzyltriazol-4-yl)ethanone
CID 130018260
1-benzyl-5-(3,4-dimethylphenyl)triazole-4-carboxylic acid
CID 94942456
ethyl 1-benzyl-4-chloropyrazole-3-carboxylate
CID 130298994
4-(2-benzyltetrazol-5-yl)-4-phenylpiperidine-1-carboxylic acid
CID 22240699
1-benzyl-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 66849727
1-benzyl-5-(2-chlorophenyl)-2-phenylimidazole-4-carboxylic acid
CID 22437354
1-benzyl-3-(4-chlorophenyl)-4-nitrosopyrazol-5-amine
CID 42873101
1-benzyl-5-(4-ethoxyphenyl)triazole-4-carboxylic acid
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1-benzyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 59836272

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-benzyltriazole-4-carboxylic acid?
The IUPAC name of 5-amino-2-benzyltriazole-4-carboxylic acid (CID 84724246) is 5-amino-2-benzyltriazole-4-carboxylic acid.
What is the SMILES notation for 5-amino-2-benzyltriazole-4-carboxylic acid?
The canonical SMILES for 5-amino-2-benzyltriazole-4-carboxylic acid is Nc1nn(Cc2ccccc2)nc1C(=O)O.
What is the InChIKey of 5-amino-2-benzyltriazole-4-carboxylic acid?
The InChIKey is SUMXOLPZQMVXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2/c11-9-8(10(15)16)12-14(13-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,11,13)(H,15,16).
What are the key properties of 5-amino-2-benzyltriazole-4-carboxylic acid?
5-amino-2-benzyltriazole-4-carboxylic acid has a molecular weight of 218.22 g/mol, XLogP of 0.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-benzyltriazole-4-carboxylic acid is sourced from PubChem (CID 84724246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).