1-(4-phenyl-1,3-thiazol-2-yl)-5-propyltriazole-4-carbaldehyde

C15H14N4OS — CID 82221203

IUPAC1-(4-phenyl-1,3-thiazol-2-yl)-5-propyltriazole-4-carbaldehyde
SMILESCCCc1c(C=O)nnn1-c1nc(-c2ccccc2)cs1
InChIInChI=1S/C15H14N4OS/c1-2-6-14-12(9-20)17-18-19(14)15-16-13(10-21-15)11-7-4-3-5-8-11/h3-5,7-10H,2,6H2,1H3
InChIKeyLQUCIEKHZHAVAH-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.16
Rot. Bonds5

About 1-(4-phenyl-1,3-thiazol-2-yl)-5-propyltriazole-4-carbaldehyde

1-(4-phenyl-1,3-thiazol-2-yl)-5-propyltriazole-4-carbaldehyde (PubChem CID 82221203) has the molecular formula C15H14N4OS and a molecular weight of 298.37 g/mol. Its IUPAC name is 1-(4-phenyl-1,3-thiazol-2-yl)-5-propyltriazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(4-phenyl-1,3-thiazol-2-yl)-5-propyltriazole-4-carbaldehyde
PubChem CID82221203
Molecular FormulaC15H14N4OS
Molecular Weight298.37 g/mol
Exact Mass298.09
IUPAC Name1-(4-phenyl-1,3-thiazol-2-yl)-5-propyltriazole-4-carbaldehyde
SMILESCCCc1c(C=O)nnn1-c1nc(-c2ccccc2)cs1
InChIInChI=1S/C15H14N4OS/c1-2-6-14-12(9-20)17-18-19(14)15-16-13(10-21-15)11-7-4-3-5-8-11/h3-5,7-10H,2,6H2,1H3
InChIKeyLQUCIEKHZHAVAH-UHFFFAOYSA-N
XLogP3.16
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-ethyl-1-(4-phenyl-1,3-thiazol-2-yl)triazole-4-carbonitrile
CID 82221199
5-(2-methylpropyl)-1-(4-phenyl-1,3-thiazol-2-yl)triazole-4-carbonitrile
CID 94962680
[1-(4-phenyl-1,3-thiazol-2-yl)-5-propan-2-yltriazol-4-yl]methanol
CID 82221204
[5-cyclobutyl-1-(4-phenyl-1,3-thiazol-2-yl)triazol-4-yl]methanamine
CID 94962689
5-propyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbaldehyde
CID 82199580
1-(4-methyl-1,3-thiazol-2-yl)-5-[(E)-2-phenylethenyl]triazole-4-carbaldehyde
CID 82221125
4-phenyl-1,3-thiazole-2-carbaldehyde
CID 3538814
tricopper;tetrakis(2-(3,5-dimethylpyrazol-1-yl)-4-phenyl-1,3-thiazole);hexanitrate
CID 139176827
5-(phenoxymethyl)-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
CID 82220861
2-(4-ethylpiperazin-1-yl)-4-phenyl-1,3-thiazole
CID 102103813
4-phenyl-2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]-1,3-thiazole
CID 14573306
5-(3,4-dimethylphenyl)-1-(4-methyl-1,3-thiazol-2-yl)triazole-4-carbaldehyde
CID 82221086

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenyl-1,3-thiazol-2-yl)-5-propyltriazole-4-carbaldehyde?
The IUPAC name of 1-(4-phenyl-1,3-thiazol-2-yl)-5-propyltriazole-4-carbaldehyde (CID 82221203) is 1-(4-phenyl-1,3-thiazol-2-yl)-5-propyltriazole-4-carbaldehyde.
What is the SMILES notation for 1-(4-phenyl-1,3-thiazol-2-yl)-5-propyltriazole-4-carbaldehyde?
The canonical SMILES for 1-(4-phenyl-1,3-thiazol-2-yl)-5-propyltriazole-4-carbaldehyde is CCCc1c(C=O)nnn1-c1nc(-c2ccccc2)cs1.
What is the InChIKey of 1-(4-phenyl-1,3-thiazol-2-yl)-5-propyltriazole-4-carbaldehyde?
The InChIKey is LQUCIEKHZHAVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4OS/c1-2-6-14-12(9-20)17-18-19(14)15-16-13(10-21-15)11-7-4-3-5-8-11/h3-5,7-10H,2,6H2,1H3.
What are the key properties of 1-(4-phenyl-1,3-thiazol-2-yl)-5-propyltriazole-4-carbaldehyde?
1-(4-phenyl-1,3-thiazol-2-yl)-5-propyltriazole-4-carbaldehyde has a molecular weight of 298.37 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenyl-1,3-thiazol-2-yl)-5-propyltriazole-4-carbaldehyde is sourced from PubChem (CID 82221203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).