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

C8H11Cl2N5O2 — CID 131726170

IUPAC2-methyl-5-pyrazin-2-yl-1,2,4-triazole-3-carbaldehyde;hydrate;dihydrochloride
SMILESCl.Cl.Cn1nc(-c2cnccn2)nc1C=O.O
InChIInChI=1S/C8H7N5O.2ClH.H2O/c1-13-7(5-14)11-8(12-13)6-4-9-2-3-10-6;;;/h2-5H,1H3;2*1H;1H2
InChIKeyHMUVXAGJGDAJBG-UHFFFAOYSA-N
MW280.12 g/mol
LogP0.10
Rot. Bonds2

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

2-methyl-5-pyrazin-2-yl-1,2,4-triazole-3-carbaldehyde;hydrate;dihydrochloride (PubChem CID 131726170) has the molecular formula C8H11Cl2N5O2 and a molecular weight of 280.12 g/mol. Its IUPAC name is 2-methyl-5-pyrazin-2-yl-1,2,4-triazole-3-carbaldehyde;hydrate;dihydrochloride.

Molecular Properties

Compound Name2-methyl-5-pyrazin-2-yl-1,2,4-triazole-3-carbaldehyde;hydrate;dihydrochloride
PubChem CID131726170
Molecular FormulaC8H11Cl2N5O2
Molecular Weight280.12 g/mol
Exact Mass279.03
IUPAC Name2-methyl-5-pyrazin-2-yl-1,2,4-triazole-3-carbaldehyde;hydrate;dihydrochloride
SMILESCl.Cl.Cn1nc(-c2cnccn2)nc1C=O.O
InChIInChI=1S/C8H7N5O.2ClH.H2O/c1-13-7(5-14)11-8(12-13)6-4-9-2-3-10-6;;;/h2-5H,1H3;2*1H;1H2
InChIKeyHMUVXAGJGDAJBG-UHFFFAOYSA-N
XLogP0.10
TPSA105.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.12
LogP ≤ 50.10
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;hydrate;dihydrochloride?
The IUPAC name of 2-methyl-5-pyrazin-2-yl-1,2,4-triazole-3-carbaldehyde;hydrate;dihydrochloride (CID 131726170) is 2-methyl-5-pyrazin-2-yl-1,2,4-triazole-3-carbaldehyde;hydrate;dihydrochloride.
What is the SMILES notation for 2-methyl-5-pyrazin-2-yl-1,2,4-triazole-3-carbaldehyde;hydrate;dihydrochloride?
The canonical SMILES for 2-methyl-5-pyrazin-2-yl-1,2,4-triazole-3-carbaldehyde;hydrate;dihydrochloride is Cl.Cl.Cn1nc(-c2cnccn2)nc1C=O.O.
What is the InChIKey of 2-methyl-5-pyrazin-2-yl-1,2,4-triazole-3-carbaldehyde;hydrate;dihydrochloride?
The InChIKey is HMUVXAGJGDAJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N5O.2ClH.H2O/c1-13-7(5-14)11-8(12-13)6-4-9-2-3-10-6;;;/h2-5H,1H3;2*1H;1H2.
What are the key properties of 2-methyl-5-pyrazin-2-yl-1,2,4-triazole-3-carbaldehyde;hydrate;dihydrochloride?
2-methyl-5-pyrazin-2-yl-1,2,4-triazole-3-carbaldehyde;hydrate;dihydrochloride has a molecular weight of 280.12 g/mol, XLogP of 0.10, 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;hydrate;dihydrochloride is sourced from PubChem (CID 131726170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).