4-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carbaldehyde

C8H7ClN4OS — CID 80688454

IUPAC4-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carbaldehyde
SMILESCc1nc(C)n(-c2nc(Cl)c(C=O)s2)n1
InChIInChI=1S/C8H7ClN4OS/c1-4-10-5(2)13(12-4)8-11-7(9)6(3-14)15-8/h3H,1-2H3
InChIKeyNJFPOTHZSIHVGS-UHFFFAOYSA-N
MW242.69 g/mol
LogP1.81
Rot. Bonds2

About 4-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carbaldehyde

4-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carbaldehyde (PubChem CID 80688454) has the molecular formula C8H7ClN4OS and a molecular weight of 242.69 g/mol. Its IUPAC name is 4-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carbaldehyde
PubChem CID80688454
Molecular FormulaC8H7ClN4OS
Molecular Weight242.69 g/mol
Exact Mass242.00
IUPAC Name4-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carbaldehyde
SMILESCc1nc(C)n(-c2nc(Cl)c(C=O)s2)n1
InChIInChI=1S/C8H7ClN4OS/c1-4-10-5(2)13(12-4)8-11-7(9)6(3-14)15-8/h3H,1-2H3
InChIKeyNJFPOTHZSIHVGS-UHFFFAOYSA-N
XLogP1.81
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.69
LogP ≤ 51.81
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

4-chloro-2-(3-methylideneazetidin-1-yl)-1,3-thiazole-5-carbaldehyde
CID 164651234
4-chloro-2-[3-(diethylamino)pyrrolidin-1-yl]-1,3-thiazole-5-carbaldehyde
CID 80688176
4-chloro-2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-1,3-thiazole-5-carbaldehyde
CID 106315180
4-chloro-2-(2-propan-2-ylpyrrolidin-1-yl)-1,3-thiazole-5-carbaldehyde
CID 80688363
4-chloro-2-[4-(dimethylamino)piperidin-1-yl]-1,3-thiazole-5-carbaldehyde
CID 80688163
4-chloro-2-(2-methylazepan-1-yl)-1,3-thiazole-5-carbaldehyde
CID 80687257
4-chloro-2-(4-methyl-3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-5-carbaldehyde
CID 102889369
4-chloro-2-(4-methylsulfonylpyrazol-1-yl)-1,3-thiazole-5-carbaldehyde
CID 165472561
4-chloro-2-(4-chloro-2-oxopyrrolidin-1-yl)-1,3-thiazole-5-carbaldehyde
CID 168689942
4-chloro-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,3-thiazole-5-carbaldehyde
CID 80687709
4-chloro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1,3-thiazole-5-carbaldehyde
CID 102884277
4-chloro-2-[4-[(dimethylamino)methyl]piperidin-1-yl]-1,3-thiazole-5-carbaldehyde
CID 80687246

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carbaldehyde (CID 80688454) is 4-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carbaldehyde is Cc1nc(C)n(-c2nc(Cl)c(C=O)s2)n1.
What is the InChIKey of 4-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carbaldehyde?
The InChIKey is NJFPOTHZSIHVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN4OS/c1-4-10-5(2)13(12-4)8-11-7(9)6(3-14)15-8/h3H,1-2H3.
What are the key properties of 4-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carbaldehyde?
4-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carbaldehyde has a molecular weight of 242.69 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 80688454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).