2-(triazol-1-ylmethyl)benzoic acid;hydrochloride

C10H10ClN3O2 — CID 122164305

IUPAC2-(triazol-1-ylmethyl)benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccccc1Cn1ccnn1
InChIInChI=1S/C10H9N3O2.ClH/c14-10(15)9-4-2-1-3-8(9)7-13-6-5-11-12-13;/h1-6H,7H2,(H,14,15);1H
InChIKeyYUQSCDQMBXSKSM-UHFFFAOYSA-N
MW239.66 g/mol
LogP1.45
Rot. Bonds3

About 2-(triazol-1-ylmethyl)benzoic acid;hydrochloride

2-(triazol-1-ylmethyl)benzoic acid;hydrochloride (PubChem CID 122164305) has the molecular formula C10H10ClN3O2 and a molecular weight of 239.66 g/mol. Its IUPAC name is 2-(triazol-1-ylmethyl)benzoic acid;hydrochloride.

Molecular Properties

Compound Name2-(triazol-1-ylmethyl)benzoic acid;hydrochloride
PubChem CID122164305
Molecular FormulaC10H10ClN3O2
Molecular Weight239.66 g/mol
Exact Mass239.05
IUPAC Name2-(triazol-1-ylmethyl)benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccccc1Cn1ccnn1
InChIInChI=1S/C10H9N3O2.ClH/c14-10(15)9-4-2-1-3-8(9)7-13-6-5-11-12-13;/h1-6H,7H2,(H,14,15);1H
InChIKeyYUQSCDQMBXSKSM-UHFFFAOYSA-N
XLogP1.45
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.66
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(triazol-1-ylmethyl)benzoic acid;hydrochloride?
The IUPAC name of 2-(triazol-1-ylmethyl)benzoic acid;hydrochloride (CID 122164305) is 2-(triazol-1-ylmethyl)benzoic acid;hydrochloride.
What is the SMILES notation for 2-(triazol-1-ylmethyl)benzoic acid;hydrochloride?
The canonical SMILES for 2-(triazol-1-ylmethyl)benzoic acid;hydrochloride is Cl.O=C(O)c1ccccc1Cn1ccnn1.
What is the InChIKey of 2-(triazol-1-ylmethyl)benzoic acid;hydrochloride?
The InChIKey is YUQSCDQMBXSKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2.ClH/c14-10(15)9-4-2-1-3-8(9)7-13-6-5-11-12-13;/h1-6H,7H2,(H,14,15);1H.
What are the key properties of 2-(triazol-1-ylmethyl)benzoic acid;hydrochloride?
2-(triazol-1-ylmethyl)benzoic acid;hydrochloride has a molecular weight of 239.66 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(triazol-1-ylmethyl)benzoic acid;hydrochloride is sourced from PubChem (CID 122164305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).