3-methyl-5-(tetrazol-1-yl)pyrazine-2-carbaldehyde

C7H6N6O — CID 118233111

IUPAC3-methyl-5-(tetrazol-1-yl)pyrazine-2-carbaldehyde
SMILESCc1nc(-n2cnnn2)cnc1C=O
InChIInChI=1S/C7H6N6O/c1-5-6(3-14)8-2-7(10-5)13-4-9-11-12-13/h2-4H,1H3
InChIKeySPNLVBNWKIJBDK-UHFFFAOYSA-N
MW190.17 g/mol
LogP-0.43
Rot. Bonds2

About 3-methyl-5-(tetrazol-1-yl)pyrazine-2-carbaldehyde

3-methyl-5-(tetrazol-1-yl)pyrazine-2-carbaldehyde (PubChem CID 118233111) has the molecular formula C7H6N6O and a molecular weight of 190.17 g/mol. Its IUPAC name is 3-methyl-5-(tetrazol-1-yl)pyrazine-2-carbaldehyde.

Molecular Properties

Compound Name3-methyl-5-(tetrazol-1-yl)pyrazine-2-carbaldehyde
PubChem CID118233111
Molecular FormulaC7H6N6O
Molecular Weight190.17 g/mol
Exact Mass190.06
IUPAC Name3-methyl-5-(tetrazol-1-yl)pyrazine-2-carbaldehyde
SMILESCc1nc(-n2cnnn2)cnc1C=O
InChIInChI=1S/C7H6N6O/c1-5-6(3-14)8-2-7(10-5)13-4-9-11-12-13/h2-4H,1H3
InChIKeySPNLVBNWKIJBDK-UHFFFAOYSA-N
XLogP-0.43
TPSA86.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.17
LogP ≤ 5-0.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(tetrazol-1-yl)pyrazine-2-carbaldehyde?
The IUPAC name of 3-methyl-5-(tetrazol-1-yl)pyrazine-2-carbaldehyde (CID 118233111) is 3-methyl-5-(tetrazol-1-yl)pyrazine-2-carbaldehyde.
What is the SMILES notation for 3-methyl-5-(tetrazol-1-yl)pyrazine-2-carbaldehyde?
The canonical SMILES for 3-methyl-5-(tetrazol-1-yl)pyrazine-2-carbaldehyde is Cc1nc(-n2cnnn2)cnc1C=O.
What is the InChIKey of 3-methyl-5-(tetrazol-1-yl)pyrazine-2-carbaldehyde?
The InChIKey is SPNLVBNWKIJBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N6O/c1-5-6(3-14)8-2-7(10-5)13-4-9-11-12-13/h2-4H,1H3.
What are the key properties of 3-methyl-5-(tetrazol-1-yl)pyrazine-2-carbaldehyde?
3-methyl-5-(tetrazol-1-yl)pyrazine-2-carbaldehyde has a molecular weight of 190.17 g/mol, XLogP of -0.43, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(tetrazol-1-yl)pyrazine-2-carbaldehyde is sourced from PubChem (CID 118233111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).