1-ethyltetrazole-5-carbaldehyde

C4H6N4O — CID 83872204

IUPAC1-ethyltetrazole-5-carbaldehyde
SMILESCCn1nnnc1C=O
InChIInChI=1S/C4H6N4O/c1-2-8-4(3-9)5-6-7-8/h3H,2H2,1H3
InChIKeyVYYSZOUYPOUJRR-UHFFFAOYSA-N
MW126.12 g/mol
LogP-0.49
Rot. Bonds2

About 1-ethyltetrazole-5-carbaldehyde

1-ethyltetrazole-5-carbaldehyde (PubChem CID 83872204) has the molecular formula C4H6N4O and a molecular weight of 126.12 g/mol. Its IUPAC name is 1-ethyltetrazole-5-carbaldehyde.

Molecular Properties

Compound Name1-ethyltetrazole-5-carbaldehyde
PubChem CID83872204
Molecular FormulaC4H6N4O
Molecular Weight126.12 g/mol
Exact Mass126.05
IUPAC Name1-ethyltetrazole-5-carbaldehyde
SMILESCCn1nnnc1C=O
InChIInChI=1S/C4H6N4O/c1-2-8-4(3-9)5-6-7-8/h3H,2H2,1H3
InChIKeyVYYSZOUYPOUJRR-UHFFFAOYSA-N
XLogP-0.49
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.12
LogP ≤ 5-0.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-1H-1,2,3,4-tetrazole-5-carbaldehyde
CID 13789262
1,3-dimethyl-1H-1,2,4-triazole-5-carbaldehyde
CID 83478673
1,5-Dimethyl-1H-1,2,4-triazole-3-carboxaldehyde
CID 72214450
2-[5-(Trifluoromethyl)tetrazol-1-yl]acetaldehyde
CID 59453360
2-[5-(Difluoromethyl)tetrazol-1-yl]acetaldehyde
CID 165139378
1-(2-Fluoroethyl)tetrazole-5-carbaldehyde
CID 84648927
1-(2-Fluoropropyl)tetrazole-5-carbaldehyde
CID 84650714
1-(3-Fluoropropyl)tetrazole-5-carbaldehyde
CID 84650715
1-(2,2-Difluoroethyl)tetrazole-5-carbaldehyde
CID 84651318
1-(2-Fluoro-2-methylpropyl)tetrazole-5-carbaldehyde
CID 84654318
1-(3-Fluorobutyl)tetrazole-5-carbaldehyde
CID 84654320
1-(2,2-Difluoropropyl)tetrazole-5-carbaldehyde
CID 84655434

Frequently Asked Questions

What is the IUPAC name of 1-ethyltetrazole-5-carbaldehyde?
The IUPAC name of 1-ethyltetrazole-5-carbaldehyde (CID 83872204) is 1-ethyltetrazole-5-carbaldehyde.
What is the SMILES notation for 1-ethyltetrazole-5-carbaldehyde?
The canonical SMILES for 1-ethyltetrazole-5-carbaldehyde is CCn1nnnc1C=O.
What is the InChIKey of 1-ethyltetrazole-5-carbaldehyde?
The InChIKey is VYYSZOUYPOUJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N4O/c1-2-8-4(3-9)5-6-7-8/h3H,2H2,1H3.
What are the key properties of 1-ethyltetrazole-5-carbaldehyde?
1-ethyltetrazole-5-carbaldehyde has a molecular weight of 126.12 g/mol, XLogP of -0.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyltetrazole-5-carbaldehyde is sourced from PubChem (CID 83872204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).