1-(4-methyl-1,3-thiazol-2-yl)-5-pentan-3-yltriazole-4-carbaldehyde

C12H16N4OS — CID 82221035

IUPAC1-(4-methyl-1,3-thiazol-2-yl)-5-pentan-3-yltriazole-4-carbaldehyde
SMILESCCC(CC)c1c(C=O)nnn1-c1nc(C)cs1
InChIInChI=1S/C12H16N4OS/c1-4-9(5-2)11-10(6-17)14-15-16(11)12-13-8(3)7-18-12/h6-7,9H,4-5H2,1-3H3
InChIKeyNTWISSBCFIILQQ-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.75
Rot. Bonds5

About 1-(4-methyl-1,3-thiazol-2-yl)-5-pentan-3-yltriazole-4-carbaldehyde

1-(4-methyl-1,3-thiazol-2-yl)-5-pentan-3-yltriazole-4-carbaldehyde (PubChem CID 82221035) has the molecular formula C12H16N4OS and a molecular weight of 264.35 g/mol. Its IUPAC name is 1-(4-methyl-1,3-thiazol-2-yl)-5-pentan-3-yltriazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(4-methyl-1,3-thiazol-2-yl)-5-pentan-3-yltriazole-4-carbaldehyde
PubChem CID82221035
Molecular FormulaC12H16N4OS
Molecular Weight264.35 g/mol
Exact Mass264.10
IUPAC Name1-(4-methyl-1,3-thiazol-2-yl)-5-pentan-3-yltriazole-4-carbaldehyde
SMILESCCC(CC)c1c(C=O)nnn1-c1nc(C)cs1
InChIInChI=1S/C12H16N4OS/c1-4-9(5-2)11-10(6-17)14-15-16(11)12-13-8(3)7-18-12/h6-7,9H,4-5H2,1-3H3
InChIKeyNTWISSBCFIILQQ-UHFFFAOYSA-N
XLogP2.75
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(4-methyl-1,3-thiazol-2-yl)-5-pentan-3-yltriazole-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

5-(3,4-dimethylphenyl)-1-(4-methyl-1,3-thiazol-2-yl)triazole-4-carbaldehyde
CID 82221086
1-(4-methyl-1,3-thiazol-2-yl)-5-[(E)-2-phenylethenyl]triazole-4-carbaldehyde
CID 82221125
1-(4-butylphenyl)-5-pentan-3-yltriazole-4-carbaldehyde
CID 82195927
1-(3-chloro-4-methoxyphenyl)-5-pentan-3-yltriazole-4-carbaldehyde
CID 94937334
5-ethyl-1-(4-methyl-1,3-thiazol-2-yl)triazole-4-carbonitrile
CID 82221019
1-(4-phenyl-1,3-thiazol-2-yl)-5-propyltriazole-4-carbaldehyde
CID 82221203
1-(4-methyl-1,3-thiazol-2-yl)-5-propyltriazole-4-carbonitrile
CID 82221022
5-pentan-3-yl-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde
CID 82211034
1-[(2-fluorophenyl)methyl]-5-pentan-3-yltriazole-4-carbaldehyde
CID 82203900
[5-cyclopropyl-1-(4-methyl-1,3-thiazol-2-yl)triazol-4-yl]methanol
CID 82221036
5-[(4-fluorophenyl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)triazole-4-carboxylic acid
CID 94962616
[5-(4-methylphenyl)-1-(4-methyl-1,3-thiazol-2-yl)triazol-4-yl]methanamine
CID 82221146

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-1,3-thiazol-2-yl)-5-pentan-3-yltriazole-4-carbaldehyde?
The IUPAC name of 1-(4-methyl-1,3-thiazol-2-yl)-5-pentan-3-yltriazole-4-carbaldehyde (CID 82221035) is 1-(4-methyl-1,3-thiazol-2-yl)-5-pentan-3-yltriazole-4-carbaldehyde.
What is the SMILES notation for 1-(4-methyl-1,3-thiazol-2-yl)-5-pentan-3-yltriazole-4-carbaldehyde?
The canonical SMILES for 1-(4-methyl-1,3-thiazol-2-yl)-5-pentan-3-yltriazole-4-carbaldehyde is CCC(CC)c1c(C=O)nnn1-c1nc(C)cs1.
What is the InChIKey of 1-(4-methyl-1,3-thiazol-2-yl)-5-pentan-3-yltriazole-4-carbaldehyde?
The InChIKey is NTWISSBCFIILQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4OS/c1-4-9(5-2)11-10(6-17)14-15-16(11)12-13-8(3)7-18-12/h6-7,9H,4-5H2,1-3H3.
What are the key properties of 1-(4-methyl-1,3-thiazol-2-yl)-5-pentan-3-yltriazole-4-carbaldehyde?
1-(4-methyl-1,3-thiazol-2-yl)-5-pentan-3-yltriazole-4-carbaldehyde has a molecular weight of 264.35 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-1,3-thiazol-2-yl)-5-pentan-3-yltriazole-4-carbaldehyde is sourced from PubChem (CID 82221035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).