2-(1H-1,2,4-triazol-5-yl)acetic acid;hydrochloride

C4H6ClN3O2 — CID 67303595

IUPAC2-(1H-1,2,4-triazol-5-yl)acetic acid;hydrochloride
SMILESCl.O=C(O)Cc1ncn[nH]1
InChIInChI=1S/C4H5N3O2.ClH/c8-4(9)1-3-5-2-6-7-3;/h2H,1H2,(H,8,9)(H,5,6,7);1H
InChIKeyIQLIWORKLOEZNK-UHFFFAOYSA-N
MW163.56 g/mol
LogP-0.15
Rot. Bonds2

About 2-(1H-1,2,4-triazol-5-yl)acetic acid;hydrochloride

2-(1H-1,2,4-triazol-5-yl)acetic acid;hydrochloride (PubChem CID 67303595) has the molecular formula C4H6ClN3O2 and a molecular weight of 163.56 g/mol. Its IUPAC name is 2-(1H-1,2,4-triazol-5-yl)acetic acid;hydrochloride.

Molecular Properties

Compound Name2-(1H-1,2,4-triazol-5-yl)acetic acid;hydrochloride
PubChem CID67303595
Molecular FormulaC4H6ClN3O2
Molecular Weight163.56 g/mol
Exact Mass163.01
IUPAC Name2-(1H-1,2,4-triazol-5-yl)acetic acid;hydrochloride
SMILESCl.O=C(O)Cc1ncn[nH]1
InChIInChI=1S/C4H5N3O2.ClH/c8-4(9)1-3-5-2-6-7-3;/h2H,1H2,(H,8,9)(H,5,6,7);1H
InChIKeyIQLIWORKLOEZNK-UHFFFAOYSA-N
XLogP-0.15
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.56
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3-Amino-1H-1,2,4-triazol-5-yl)acetic acid
CID 566585
2-(3-methyl-1H-1,2,4-triazol-5-yl)acetic acid
CID 7019477
2-(1H-1,2,4-triazol-3-yl)acetic acid
CID 20812034
ethyl 2-(1H-1,2,4-triazol-5-yl)acetate
CID 1263675
3-(4H-1,2,4-triazol-3-yl)propanoic acid
CID 57708787
2-(1-methyl-1H-1,2,4-triazol-3-yl)acetic acid
CID 70700275
(5-Amino-4H-1,2,4-triazol-3-yl)acetic acid hydrate
CID 75530731
methyl 2-methyl-2-(1H-1,2,4-triazol-5-yl)propanoate
CID 136574248
lithium(1+) ion 2-methyl-2-(1H-1,2,4-triazol-3-yl)propanoate
CID 138039701
sodium 2-(1H-1,2,4-triazol-3-yl)acetate
CID 146050026
2-(4H-1,2,4-triazol-3-yl)ethan-1-ol hydrochloride
CID 155943735
2-sulfanyl-2-(1H-1,2,4-triazol-5-yl)acetic acid
CID 87083920

Frequently Asked Questions

What is the IUPAC name of 2-(1H-1,2,4-triazol-5-yl)acetic acid;hydrochloride?
The IUPAC name of 2-(1H-1,2,4-triazol-5-yl)acetic acid;hydrochloride (CID 67303595) is 2-(1H-1,2,4-triazol-5-yl)acetic acid;hydrochloride.
What is the SMILES notation for 2-(1H-1,2,4-triazol-5-yl)acetic acid;hydrochloride?
The canonical SMILES for 2-(1H-1,2,4-triazol-5-yl)acetic acid;hydrochloride is Cl.O=C(O)Cc1ncn[nH]1.
What is the InChIKey of 2-(1H-1,2,4-triazol-5-yl)acetic acid;hydrochloride?
The InChIKey is IQLIWORKLOEZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3O2.ClH/c8-4(9)1-3-5-2-6-7-3;/h2H,1H2,(H,8,9)(H,5,6,7);1H.
What are the key properties of 2-(1H-1,2,4-triazol-5-yl)acetic acid;hydrochloride?
2-(1H-1,2,4-triazol-5-yl)acetic acid;hydrochloride has a molecular weight of 163.56 g/mol, XLogP of -0.15, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-1,2,4-triazol-5-yl)acetic acid;hydrochloride is sourced from PubChem (CID 67303595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).