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

C9H8N4OS — CID 82220793

IUPAC5-cyclopropyl-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
SMILESO=Cc1nnn(-c2nccs2)c1C1CC1
InChIInChI=1S/C9H8N4OS/c14-5-7-8(6-1-2-6)13(12-11-7)9-10-3-4-15-9/h3-6H,1-2H2
InChIKeyNXXJPTPUBWJHCC-UHFFFAOYSA-N
MW220.26 g/mol
LogP1.41
Rot. Bonds3

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

5-cyclopropyl-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde (PubChem CID 82220793) has the molecular formula C9H8N4OS and a molecular weight of 220.26 g/mol. Its IUPAC name is 5-cyclopropyl-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name5-cyclopropyl-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
PubChem CID82220793
Molecular FormulaC9H8N4OS
Molecular Weight220.26 g/mol
Exact Mass220.04
IUPAC Name5-cyclopropyl-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
SMILESO=Cc1nnn(-c2nccs2)c1C1CC1
InChIInChI=1S/C9H8N4OS/c14-5-7-8(6-1-2-6)13(12-11-7)9-10-3-4-15-9/h3-6H,1-2H2
InChIKeyNXXJPTPUBWJHCC-UHFFFAOYSA-N
XLogP1.41
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.26
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-cyclobutyl-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
CID 82220913
5-pyridin-4-yl-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
CID 82220879
5-cyclohexyl-1-(1,3-thiazol-2-yl)triazole-4-carboxylic acid
CID 82220736
5-propyl-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
CID 82220778
5-(2-methylpropyl)-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
CID 82220796
5-(2-methylphenyl)-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
CID 82220814
5-(phenoxymethyl)-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
CID 82220861
[5-(oxolan-2-yl)-1-(1,3-thiazol-2-yl)triazol-4-yl]methanol
CID 82220800
1-cyclohexyl-5-cyclopropyltriazole-4-carbaldehyde
CID 105474430
5-[(2,3-dimethylphenoxy)methyl]-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
CID 94962569
5-[(3-ethylphenoxy)methyl]-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
CID 94962579
2-[4-(5-cyclohexyl-4-formyltriazol-1-yl)phenyl]acetic acid
CID 94935933

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde?
The IUPAC name of 5-cyclopropyl-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde (CID 82220793) is 5-cyclopropyl-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde.
What is the SMILES notation for 5-cyclopropyl-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde?
The canonical SMILES for 5-cyclopropyl-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde is O=Cc1nnn(-c2nccs2)c1C1CC1.
What is the InChIKey of 5-cyclopropyl-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde?
The InChIKey is NXXJPTPUBWJHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4OS/c14-5-7-8(6-1-2-6)13(12-11-7)9-10-3-4-15-9/h3-6H,1-2H2.
What are the key properties of 5-cyclopropyl-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde?
5-cyclopropyl-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde has a molecular weight of 220.26 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde is sourced from PubChem (CID 82220793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).