2-methyl-5-pyrazin-2-yl-1,2,4-triazole-3-carbaldehyde

C8H7N5O — CID 58764292

IUPAC2-methyl-5-pyrazin-2-yl-1,2,4-triazole-3-carbaldehyde
SMILESCn1nc(-c2cnccn2)nc1C=O
InChIInChI=1S/C8H7N5O/c1-13-7(5-14)11-8(12-13)6-4-9-2-3-10-6/h2-5H,1H3
InChIKeyLPQRNCZHURZLSS-UHFFFAOYSA-N
MW189.18 g/mol
LogP0.08
Rot. Bonds2

About 2-methyl-5-pyrazin-2-yl-1,2,4-triazole-3-carbaldehyde

2-methyl-5-pyrazin-2-yl-1,2,4-triazole-3-carbaldehyde (PubChem CID 58764292) has the molecular formula C8H7N5O and a molecular weight of 189.18 g/mol. Its IUPAC name is 2-methyl-5-pyrazin-2-yl-1,2,4-triazole-3-carbaldehyde.

Molecular Properties

Compound Name2-methyl-5-pyrazin-2-yl-1,2,4-triazole-3-carbaldehyde
PubChem CID58764292
Molecular FormulaC8H7N5O
Molecular Weight189.18 g/mol
Exact Mass189.07
IUPAC Name2-methyl-5-pyrazin-2-yl-1,2,4-triazole-3-carbaldehyde
SMILESCn1nc(-c2cnccn2)nc1C=O
InChIInChI=1S/C8H7N5O/c1-13-7(5-14)11-8(12-13)6-4-9-2-3-10-6/h2-5H,1H3
InChIKeyLPQRNCZHURZLSS-UHFFFAOYSA-N
XLogP0.08
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.18
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-pyrazin-2-yl-1,2,4-triazole-3-carbaldehyde?
The IUPAC name of 2-methyl-5-pyrazin-2-yl-1,2,4-triazole-3-carbaldehyde (CID 58764292) is 2-methyl-5-pyrazin-2-yl-1,2,4-triazole-3-carbaldehyde.
What is the SMILES notation for 2-methyl-5-pyrazin-2-yl-1,2,4-triazole-3-carbaldehyde?
The canonical SMILES for 2-methyl-5-pyrazin-2-yl-1,2,4-triazole-3-carbaldehyde is Cn1nc(-c2cnccn2)nc1C=O.
What is the InChIKey of 2-methyl-5-pyrazin-2-yl-1,2,4-triazole-3-carbaldehyde?
The InChIKey is LPQRNCZHURZLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N5O/c1-13-7(5-14)11-8(12-13)6-4-9-2-3-10-6/h2-5H,1H3.
What are the key properties of 2-methyl-5-pyrazin-2-yl-1,2,4-triazole-3-carbaldehyde?
2-methyl-5-pyrazin-2-yl-1,2,4-triazole-3-carbaldehyde has a molecular weight of 189.18 g/mol, XLogP of 0.08, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-pyrazin-2-yl-1,2,4-triazole-3-carbaldehyde is sourced from PubChem (CID 58764292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).