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

C4H6ClN3O2 — CID 44887050

IUPAC2-(1,2,4-triazol-1-yl)acetic acid;hydrochloride
SMILESCl.O=C(O)Cn1cncn1
InChIInChI=1S/C4H5N3O2.ClH/c8-4(9)1-7-3-5-2-6-7;/h2-3H,1H2,(H,8,9);1H
InChIKeyBYWALPXCJDSEDI-UHFFFAOYSA-N
MW163.56 g/mol
LogP-0.22
Rot. Bonds2

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

2-(1,2,4-triazol-1-yl)acetic acid;hydrochloride (PubChem CID 44887050) has the molecular formula C4H6ClN3O2 and a molecular weight of 163.56 g/mol. Its IUPAC name is 2-(1,2,4-triazol-1-yl)acetic acid;hydrochloride.

Molecular Properties

Compound Name2-(1,2,4-triazol-1-yl)acetic acid;hydrochloride
PubChem CID44887050
Molecular FormulaC4H6ClN3O2
Molecular Weight163.56 g/mol
Exact Mass163.01
IUPAC Name2-(1,2,4-triazol-1-yl)acetic acid;hydrochloride
SMILESCl.O=C(O)Cn1cncn1
InChIInChI=1S/C4H5N3O2.ClH/c8-4(9)1-7-3-5-2-6-7;/h2-3H,1H2,(H,8,9);1H
InChIKeyBYWALPXCJDSEDI-UHFFFAOYSA-N
XLogP-0.22
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.56
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,2,4-Triazole-1-acetic acid
CID 1810180
1-Tetrazolylacetic acid
CID 543207
2-methyl-2-(1H-1,2,4-triazol-1-yl)propanoic acid hydrochloride
CID 16192989
(3-Nitro-1H-1,2,4-triazol-1-yl)acetic acid
CID 1242264
Triadimenol metabolite P08
CID 105428407
2-(4H-1,2,4-triazol-4-yl)acetic acid
CID 12888432
2-methyl-2-(1H-1,2,4-triazol-1-yl)propanoic acid
CID 2766760
sodium 2-(1H-1,2,4-triazol-1-yl)acetate
CID 23670802
Ethyl 1H-1,2,4-triazole-1-acetate
CID 557521
(3-bromo-1H-1,2,4-triazol-1-yl)acetic acid
CID 86208004
methyl 2-(1H-1,2,4-triazol-1-yl)acetate
CID 1477655
2-(1H-1,2,4-triazol-1-yl)propanoic acid hydrochloride
CID 45075154

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,4-triazol-1-yl)acetic acid;hydrochloride?
The IUPAC name of 2-(1,2,4-triazol-1-yl)acetic acid;hydrochloride (CID 44887050) is 2-(1,2,4-triazol-1-yl)acetic acid;hydrochloride.
What is the SMILES notation for 2-(1,2,4-triazol-1-yl)acetic acid;hydrochloride?
The canonical SMILES for 2-(1,2,4-triazol-1-yl)acetic acid;hydrochloride is Cl.O=C(O)Cn1cncn1.
What is the InChIKey of 2-(1,2,4-triazol-1-yl)acetic acid;hydrochloride?
The InChIKey is BYWALPXCJDSEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3O2.ClH/c8-4(9)1-7-3-5-2-6-7;/h2-3H,1H2,(H,8,9);1H.
What are the key properties of 2-(1,2,4-triazol-1-yl)acetic acid;hydrochloride?
2-(1,2,4-triazol-1-yl)acetic acid;hydrochloride has a molecular weight of 163.56 g/mol, XLogP of -0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,4-triazol-1-yl)acetic acid;hydrochloride is sourced from PubChem (CID 44887050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).