2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetaldehyde

C6H9N3OS — CID 63407453

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetaldehyde
SMILESCc1nnc(SCC=O)n1C
InChIInChI=1S/C6H9N3OS/c1-5-7-8-6(9(5)2)11-4-3-10/h3H,4H2,1-2H3
InChIKeyMIZCGOHSYJRNQO-UHFFFAOYSA-N
MW171.22 g/mol
LogP0.41
Rot. Bonds3

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetaldehyde

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetaldehyde (PubChem CID 63407453) has the molecular formula C6H9N3OS and a molecular weight of 171.22 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetaldehyde.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetaldehyde
PubChem CID63407453
Molecular FormulaC6H9N3OS
Molecular Weight171.22 g/mol
Exact Mass171.05
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetaldehyde
SMILESCc1nnc(SCC=O)n1C
InChIInChI=1S/C6H9N3OS/c1-5-7-8-6(9(5)2)11-4-3-10/h3H,4H2,1-2H3
InChIKeyMIZCGOHSYJRNQO-UHFFFAOYSA-N
XLogP0.41
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetaldehyde?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetaldehyde (CID 63407453) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetaldehyde.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetaldehyde?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetaldehyde is Cc1nnc(SCC=O)n1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetaldehyde?
The InChIKey is MIZCGOHSYJRNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3OS/c1-5-7-8-6(9(5)2)11-4-3-10/h3H,4H2,1-2H3.
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetaldehyde?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetaldehyde has a molecular weight of 171.22 g/mol, XLogP of 0.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetaldehyde is sourced from PubChem (CID 63407453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).