1-(1,3-thiazol-5-ylmethyl)triazole-4-carbaldehyde

C7H6N4OS — CID 112645380

IUPAC1-(1,3-thiazol-5-ylmethyl)triazole-4-carbaldehyde
SMILESO=Cc1cn(Cc2cncs2)nn1
InChIInChI=1S/C7H6N4OS/c12-4-6-2-11(10-9-6)3-7-1-8-5-13-7/h1-2,4-5H,3H2
InChIKeyHVLOQUCTZLKKPA-UHFFFAOYSA-N
MW194.22 g/mol
LogP0.60
Rot. Bonds3

About 1-(1,3-thiazol-5-ylmethyl)triazole-4-carbaldehyde

1-(1,3-thiazol-5-ylmethyl)triazole-4-carbaldehyde (PubChem CID 112645380) has the molecular formula C7H6N4OS and a molecular weight of 194.22 g/mol. Its IUPAC name is 1-(1,3-thiazol-5-ylmethyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(1,3-thiazol-5-ylmethyl)triazole-4-carbaldehyde
PubChem CID112645380
Molecular FormulaC7H6N4OS
Molecular Weight194.22 g/mol
Exact Mass194.03
IUPAC Name1-(1,3-thiazol-5-ylmethyl)triazole-4-carbaldehyde
SMILESO=Cc1cn(Cc2cncs2)nn1
InChIInChI=1S/C7H6N4OS/c12-4-6-2-11(10-9-6)3-7-1-8-5-13-7/h1-2,4-5H,3H2
InChIKeyHVLOQUCTZLKKPA-UHFFFAOYSA-N
XLogP0.60
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.22
LogP ≤ 50.60
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 1-(1,3-thiazol-5-ylmethyl)triazole-4-carbaldehyde?
The IUPAC name of 1-(1,3-thiazol-5-ylmethyl)triazole-4-carbaldehyde (CID 112645380) is 1-(1,3-thiazol-5-ylmethyl)triazole-4-carbaldehyde.
What is the SMILES notation for 1-(1,3-thiazol-5-ylmethyl)triazole-4-carbaldehyde?
The canonical SMILES for 1-(1,3-thiazol-5-ylmethyl)triazole-4-carbaldehyde is O=Cc1cn(Cc2cncs2)nn1.
What is the InChIKey of 1-(1,3-thiazol-5-ylmethyl)triazole-4-carbaldehyde?
The InChIKey is HVLOQUCTZLKKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4OS/c12-4-6-2-11(10-9-6)3-7-1-8-5-13-7/h1-2,4-5H,3H2.
What are the key properties of 1-(1,3-thiazol-5-ylmethyl)triazole-4-carbaldehyde?
1-(1,3-thiazol-5-ylmethyl)triazole-4-carbaldehyde has a molecular weight of 194.22 g/mol, XLogP of 0.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-thiazol-5-ylmethyl)triazole-4-carbaldehyde is sourced from PubChem (CID 112645380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).