2-(2-phenyltriazol-4-yl)-1,3-thiazole-5-carbaldehyde

C12H8N4OS — CID 61281333

IUPAC2-(2-phenyltriazol-4-yl)-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1cnc(-c2cnn(-c3ccccc3)n2)s1
InChIInChI=1S/C12H8N4OS/c17-8-10-6-13-12(18-10)11-7-14-16(15-11)9-4-2-1-3-5-9/h1-8H
InChIKeyPUYUOFUCAHJVNX-UHFFFAOYSA-N
MW256.29 g/mol
LogP2.20
Rot. Bonds3

About 2-(2-phenyltriazol-4-yl)-1,3-thiazole-5-carbaldehyde

2-(2-phenyltriazol-4-yl)-1,3-thiazole-5-carbaldehyde (PubChem CID 61281333) has the molecular formula C12H8N4OS and a molecular weight of 256.29 g/mol. Its IUPAC name is 2-(2-phenyltriazol-4-yl)-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-(2-phenyltriazol-4-yl)-1,3-thiazole-5-carbaldehyde
PubChem CID61281333
Molecular FormulaC12H8N4OS
Molecular Weight256.29 g/mol
Exact Mass256.04
IUPAC Name2-(2-phenyltriazol-4-yl)-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1cnc(-c2cnn(-c3ccccc3)n2)s1
InChIInChI=1S/C12H8N4OS/c17-8-10-6-13-12(18-10)11-7-14-16(15-11)9-4-2-1-3-5-9/h1-8H
InChIKeyPUYUOFUCAHJVNX-UHFFFAOYSA-N
XLogP2.20
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 52.20
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

2-(1-methylpyrazol-3-yl)-1,3-thiazole-5-carbaldehyde
CID 65197767
3-(2-phenyltriazol-4-yl)-1,2,4-thiadiazol-5-amine
CID 43556103
2,4-bis[4-(2-phenylethenyl)phenyl]triazole
CID 70598858
2-(2-methylpyrimidin-4-yl)-1,3-thiazole-5-carbaldehyde
CID 115528106
4-(furan-2-yl)-2-phenyltriazole
CID 12752145
dioxomanganese;2-phenyl-1,3-thiazole-5-carbaldehyde;(2-phenyl-1,3-thiazol-5-yl)methanol
CID 167660298
2-(2-methyl-1,3-oxazol-4-yl)-1,3-thiazole-5-carbaldehyde
CID 130517750
N-[[2-(2-phenyltriazol-4-yl)-1,3-thiazol-4-yl]methyl]cyclopropanamine
CID 61281692
5-bromo-4-chloro-2-(2-phenyltriazol-4-yl)pyrimidine
CID 66312088
ethane;4-methyl-2-phenyltriazole
CID 143409847
2-[2-(4-chlorophenyl)triazol-4-yl]-6-phenylimidazo[2,1-b][1,3,4]thiadiazole
CID 86575218
2-(2-bromo-3-fluorophenyl)-1,3-thiazole-5-carbaldehyde
CID 131162374

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenyltriazol-4-yl)-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-(2-phenyltriazol-4-yl)-1,3-thiazole-5-carbaldehyde (CID 61281333) is 2-(2-phenyltriazol-4-yl)-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-(2-phenyltriazol-4-yl)-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-(2-phenyltriazol-4-yl)-1,3-thiazole-5-carbaldehyde is O=Cc1cnc(-c2cnn(-c3ccccc3)n2)s1.
What is the InChIKey of 2-(2-phenyltriazol-4-yl)-1,3-thiazole-5-carbaldehyde?
The InChIKey is PUYUOFUCAHJVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4OS/c17-8-10-6-13-12(18-10)11-7-14-16(15-11)9-4-2-1-3-5-9/h1-8H.
What are the key properties of 2-(2-phenyltriazol-4-yl)-1,3-thiazole-5-carbaldehyde?
2-(2-phenyltriazol-4-yl)-1,3-thiazole-5-carbaldehyde has a molecular weight of 256.29 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenyltriazol-4-yl)-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 61281333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).