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

C10H12N4O2S — CID 82221848

IUPAC1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(methoxymethyl)triazole-4-carbaldehyde
SMILESCOCc1c(C=O)nnn1-c1nc(C)c(C)s1
InChIInChI=1S/C10H12N4O2S/c1-6-7(2)17-10(11-6)14-9(5-16-3)8(4-15)12-13-14/h4H,5H2,1-3H3
InChIKeyNNSQJAYVEROTOZ-UHFFFAOYSA-N
MW252.30 g/mol
LogP1.30
Rot. Bonds4

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

1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(methoxymethyl)triazole-4-carbaldehyde (PubChem CID 82221848) has the molecular formula C10H12N4O2S and a molecular weight of 252.30 g/mol. Its IUPAC name is 1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(methoxymethyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(methoxymethyl)triazole-4-carbaldehyde
PubChem CID82221848
Molecular FormulaC10H12N4O2S
Molecular Weight252.30 g/mol
Exact Mass252.07
IUPAC Name1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(methoxymethyl)triazole-4-carbaldehyde
SMILESCOCc1c(C=O)nnn1-c1nc(C)c(C)s1
InChIInChI=1S/C10H12N4O2S/c1-6-7(2)17-10(11-6)14-9(5-16-3)8(4-15)12-13-14/h4H,5H2,1-3H3
InChIKeyNNSQJAYVEROTOZ-UHFFFAOYSA-N
XLogP1.30
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(methoxymethyl)triazole-4-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(methoxymethyl)triazole-4-carbaldehyde?
The IUPAC name of 1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(methoxymethyl)triazole-4-carbaldehyde (CID 82221848) is 1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(methoxymethyl)triazole-4-carbaldehyde.
What is the SMILES notation for 1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(methoxymethyl)triazole-4-carbaldehyde?
The canonical SMILES for 1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(methoxymethyl)triazole-4-carbaldehyde is COCc1c(C=O)nnn1-c1nc(C)c(C)s1.
What is the InChIKey of 1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(methoxymethyl)triazole-4-carbaldehyde?
The InChIKey is NNSQJAYVEROTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2S/c1-6-7(2)17-10(11-6)14-9(5-16-3)8(4-15)12-13-14/h4H,5H2,1-3H3.
What are the key properties of 1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(methoxymethyl)triazole-4-carbaldehyde?
1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(methoxymethyl)triazole-4-carbaldehyde has a molecular weight of 252.30 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(methoxymethyl)triazole-4-carbaldehyde is sourced from PubChem (CID 82221848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).