1H-1,2,4-triazole-5-carbaldehyde;hydrochloride

C3H4ClN3O — CID 23138664

IUPAC1H-1,2,4-triazole-5-carbaldehyde;hydrochloride
SMILESCl.O=Cc1ncn[nH]1
InChIInChI=1S/C3H3N3O.ClH/c7-1-3-4-2-5-6-3;/h1-2H,(H,4,5,6);1H
InChIKeyBMIJJIQYGMAYIU-UHFFFAOYSA-N
MW133.54 g/mol
LogP0.04
Rot. Bonds1

About 1H-1,2,4-triazole-5-carbaldehyde;hydrochloride

1H-1,2,4-triazole-5-carbaldehyde;hydrochloride (PubChem CID 23138664) has the molecular formula C3H4ClN3O and a molecular weight of 133.54 g/mol. Its IUPAC name is 1H-1,2,4-triazole-5-carbaldehyde;hydrochloride.

Molecular Properties

Compound Name1H-1,2,4-triazole-5-carbaldehyde;hydrochloride
PubChem CID23138664
Molecular FormulaC3H4ClN3O
Molecular Weight133.54 g/mol
Exact Mass133.00
IUPAC Name1H-1,2,4-triazole-5-carbaldehyde;hydrochloride
SMILESCl.O=Cc1ncn[nH]1
InChIInChI=1S/C3H3N3O.ClH/c7-1-3-4-2-5-6-3;/h1-2H,(H,4,5,6);1H
InChIKeyBMIJJIQYGMAYIU-UHFFFAOYSA-N
XLogP0.04
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.54
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1H-1,2,4-triazole-5-carbaldehyde;hydrochloride?
The IUPAC name of 1H-1,2,4-triazole-5-carbaldehyde;hydrochloride (CID 23138664) is 1H-1,2,4-triazole-5-carbaldehyde;hydrochloride.
What is the SMILES notation for 1H-1,2,4-triazole-5-carbaldehyde;hydrochloride?
The canonical SMILES for 1H-1,2,4-triazole-5-carbaldehyde;hydrochloride is Cl.O=Cc1ncn[nH]1.
What is the InChIKey of 1H-1,2,4-triazole-5-carbaldehyde;hydrochloride?
The InChIKey is BMIJJIQYGMAYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3N3O.ClH/c7-1-3-4-2-5-6-3;/h1-2H,(H,4,5,6);1H.
What are the key properties of 1H-1,2,4-triazole-5-carbaldehyde;hydrochloride?
1H-1,2,4-triazole-5-carbaldehyde;hydrochloride has a molecular weight of 133.54 g/mol, XLogP of 0.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-1,2,4-triazole-5-carbaldehyde;hydrochloride is sourced from PubChem (CID 23138664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).