5-tert-butyl-1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]triazole-4-carbaldehyde

C11H15N5O2S — CID 82221565

IUPAC5-tert-butyl-1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]triazole-4-carbaldehyde
SMILESCOCc1nnc(-n2nnc(C=O)c2C(C)(C)C)s1
InChIInChI=1S/C11H15N5O2S/c1-11(2,3)9-7(5-17)12-15-16(9)10-14-13-8(19-10)6-18-4/h5H,6H2,1-4H3
InChIKeyANXOYJRQLMLXEA-UHFFFAOYSA-N
MW281.34 g/mol
LogP1.38
Rot. Bonds4

About 5-tert-butyl-1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]triazole-4-carbaldehyde

5-tert-butyl-1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]triazole-4-carbaldehyde (PubChem CID 82221565) has the molecular formula C11H15N5O2S and a molecular weight of 281.34 g/mol. Its IUPAC name is 5-tert-butyl-1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]triazole-4-carbaldehyde.

Molecular Properties

Compound Name5-tert-butyl-1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]triazole-4-carbaldehyde
PubChem CID82221565
Molecular FormulaC11H15N5O2S
Molecular Weight281.34 g/mol
Exact Mass281.09
IUPAC Name5-tert-butyl-1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]triazole-4-carbaldehyde
SMILESCOCc1nnc(-n2nnc(C=O)c2C(C)(C)C)s1
InChIInChI=1S/C11H15N5O2S/c1-11(2,3)9-7(5-17)12-15-16(9)10-14-13-8(19-10)6-18-4/h5H,6H2,1-4H3
InChIKeyANXOYJRQLMLXEA-UHFFFAOYSA-N
XLogP1.38
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-tert-butyl-1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]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

Related Compounds

ethyl 5-amino-1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]triazole-4-carboxylate
CID 82221624
[1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-(2-methylpropyl)triazol-4-yl]methanol
CID 82221572
[1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-thiophen-2-yltriazol-4-yl]methanol
CID 94962827
1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(methoxymethyl)triazole-4-carbaldehyde
CID 82221848
[1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-pyridin-4-yltriazol-4-yl]methanamine
CID 82221614
1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-pentan-3-yltriazole-4-carbonitrile
CID 82221567
5-butyl-1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]triazole-4-carbonitrile
CID 82221558
5-tert-butyl-1-heptyltriazole-4-carbaldehyde
CID 82208009
1-(1,3-benzodioxol-5-yl)-5-tert-butyltriazole-4-carbaldehyde
CID 82196905
5-(methoxymethyl)-1-(3-methylphenyl)triazole-4-carbaldehyde
CID 82198022
5-(3-fluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbaldehyde
CID 82221315
5-(3-chlorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbaldehyde
CID 94962721

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]triazole-4-carbaldehyde?
The IUPAC name of 5-tert-butyl-1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]triazole-4-carbaldehyde (CID 82221565) is 5-tert-butyl-1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]triazole-4-carbaldehyde.
What is the SMILES notation for 5-tert-butyl-1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]triazole-4-carbaldehyde?
The canonical SMILES for 5-tert-butyl-1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]triazole-4-carbaldehyde is COCc1nnc(-n2nnc(C=O)c2C(C)(C)C)s1.
What is the InChIKey of 5-tert-butyl-1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]triazole-4-carbaldehyde?
The InChIKey is ANXOYJRQLMLXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O2S/c1-11(2,3)9-7(5-17)12-15-16(9)10-14-13-8(19-10)6-18-4/h5H,6H2,1-4H3.
What are the key properties of 5-tert-butyl-1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]triazole-4-carbaldehyde?
5-tert-butyl-1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]triazole-4-carbaldehyde has a molecular weight of 281.34 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]triazole-4-carbaldehyde is sourced from PubChem (CID 82221565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).