5-cyclobutyl-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde

C10H10N4OS — CID 82220913

IUPAC5-cyclobutyl-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
SMILESO=Cc1nnn(-c2nccs2)c1C1CCC1
InChIInChI=1S/C10H10N4OS/c15-6-8-9(7-2-1-3-7)14(13-12-8)10-11-4-5-16-10/h4-7H,1-3H2
InChIKeyXKGQYTNVQJYXPE-UHFFFAOYSA-N
MW234.28 g/mol
LogP1.80
Rot. Bonds3

About 5-cyclobutyl-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde

5-cyclobutyl-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde (PubChem CID 82220913) has the molecular formula C10H10N4OS and a molecular weight of 234.28 g/mol. Its IUPAC name is 5-cyclobutyl-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name5-cyclobutyl-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
PubChem CID82220913
Molecular FormulaC10H10N4OS
Molecular Weight234.28 g/mol
Exact Mass234.06
IUPAC Name5-cyclobutyl-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
SMILESO=Cc1nnn(-c2nccs2)c1C1CCC1
InChIInChI=1S/C10H10N4OS/c15-6-8-9(7-2-1-3-7)14(13-12-8)10-11-4-5-16-10/h4-7H,1-3H2
InChIKeyXKGQYTNVQJYXPE-UHFFFAOYSA-N
XLogP1.80
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 51.80
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 5-cyclobutyl-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde?
The IUPAC name of 5-cyclobutyl-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde (CID 82220913) is 5-cyclobutyl-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde.
What is the SMILES notation for 5-cyclobutyl-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde?
The canonical SMILES for 5-cyclobutyl-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde is O=Cc1nnn(-c2nccs2)c1C1CCC1.
What is the InChIKey of 5-cyclobutyl-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde?
The InChIKey is XKGQYTNVQJYXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4OS/c15-6-8-9(7-2-1-3-7)14(13-12-8)10-11-4-5-16-10/h4-7H,1-3H2.
What are the key properties of 5-cyclobutyl-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde?
5-cyclobutyl-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde has a molecular weight of 234.28 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclobutyl-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde is sourced from PubChem (CID 82220913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).