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

C9H10N4OS — CID 82220778

IUPAC5-propyl-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
SMILESCCCc1c(C=O)nnn1-c1nccs1
InChIInChI=1S/C9H10N4OS/c1-2-3-8-7(6-14)11-12-13(8)9-10-4-5-15-9/h4-6H,2-3H2,1H3
InChIKeyMOHXEPAPZOUCQA-UHFFFAOYSA-N
MW222.27 g/mol
LogP1.49
Rot. Bonds4

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

5-propyl-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde (PubChem CID 82220778) has the molecular formula C9H10N4OS and a molecular weight of 222.27 g/mol. Its IUPAC name is 5-propyl-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name5-propyl-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
PubChem CID82220778
Molecular FormulaC9H10N4OS
Molecular Weight222.27 g/mol
Exact Mass222.06
IUPAC Name5-propyl-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
SMILESCCCc1c(C=O)nnn1-c1nccs1
InChIInChI=1S/C9H10N4OS/c1-2-3-8-7(6-14)11-12-13(8)9-10-4-5-15-9/h4-6H,2-3H2,1H3
InChIKeyMOHXEPAPZOUCQA-UHFFFAOYSA-N
XLogP1.49
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 51.49
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-(2-methylpropyl)-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
CID 82220796
5-(phenoxymethyl)-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
CID 82220861
5-[(3-ethylphenoxy)methyl]-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
CID 94962579
5-[(2,3-dimethylphenoxy)methyl]-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
CID 94962569
1-(4-phenyl-1,3-thiazol-2-yl)-5-propyltriazole-4-carbaldehyde
CID 82221203
5-cyclopropyl-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
CID 82220793
5-pyridin-4-yl-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
CID 82220879
5-cyclobutyl-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
CID 82220913
5-(2-methylphenyl)-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
CID 82220814
5-propyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbaldehyde
CID 82199580
[5-(methoxymethyl)-1-(1,3-thiazol-2-yl)triazol-4-yl]methanamine
CID 82220951
5-ethylsulfonyl-3-(1,3-thiazol-2-yl)triazol-4-amine
CID 82220973

Frequently Asked Questions

What is the IUPAC name of 5-propyl-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde?
The IUPAC name of 5-propyl-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde (CID 82220778) is 5-propyl-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde.
What is the SMILES notation for 5-propyl-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde?
The canonical SMILES for 5-propyl-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde is CCCc1c(C=O)nnn1-c1nccs1.
What is the InChIKey of 5-propyl-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde?
The InChIKey is MOHXEPAPZOUCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4OS/c1-2-3-8-7(6-14)11-12-13(8)9-10-4-5-15-9/h4-6H,2-3H2,1H3.
What are the key properties of 5-propyl-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde?
5-propyl-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde has a molecular weight of 222.27 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propyl-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde is sourced from PubChem (CID 82220778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).