5-(3-chlorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbaldehyde

C12H8ClN5OS — CID 94962721

IUPAC5-(3-chlorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbaldehyde
SMILESCc1nnc(-n2nnc(C=O)c2-c2cccc(Cl)c2)s1
InChIInChI=1S/C12H8ClN5OS/c1-7-14-16-12(20-7)18-11(10(6-19)15-17-18)8-3-2-4-9(13)5-8/h2-6H,1H3
InChIKeyCYTQRCGGTHGBSF-UHFFFAOYSA-N
MW305.75 g/mol
LogP2.56
Rot. Bonds3

About 5-(3-chlorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbaldehyde

5-(3-chlorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbaldehyde (PubChem CID 94962721) has the molecular formula C12H8ClN5OS and a molecular weight of 305.75 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(3-chlorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbaldehyde
PubChem CID94962721
Molecular FormulaC12H8ClN5OS
Molecular Weight305.75 g/mol
Exact Mass305.01
IUPAC Name5-(3-chlorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbaldehyde
SMILESCc1nnc(-n2nnc(C=O)c2-c2cccc(Cl)c2)s1
InChIInChI=1S/C12H8ClN5OS/c1-7-14-16-12(20-7)18-11(10(6-19)15-17-18)8-3-2-4-9(13)5-8/h2-6H,1H3
InChIKeyCYTQRCGGTHGBSF-UHFFFAOYSA-N
XLogP2.56
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.75
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(3-fluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbaldehyde
CID 82221315
1-(3-chlorophenyl)-5-(3-fluorophenyl)triazole-4-carbaldehyde
CID 82200370
1-(3-chlorophenyl)-5-(4-methoxyphenyl)triazole-4-carbaldehyde
CID 94939920
5-(3-aminophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxylic acid
CID 82221255
5-(3-methylphenyl)-1-(4-propan-2-ylphenyl)triazole-4-carbaldehyde
CID 82197639
5-(3,4-dimethylphenyl)-1-(2-methylphenyl)triazole-4-carbaldehyde
CID 82198214
5-(4-chlorophenyl)-1-(4-methylphenyl)triazole-4-carbaldehyde
CID 82199167
2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenyltriazol-4-yl]acetic acid
CID 82221408
5-(3,4-dimethylphenyl)-1-(4-methyl-1,3-thiazol-2-yl)triazole-4-carbaldehyde
CID 82221086
[5-(3-chlorophenyl)-1-(3-methylphenyl)triazol-4-yl]methanol
CID 56769387
[5-(3,4-difluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazol-4-yl]methanamine
CID 94962757
1-(2,3-dimethylphenyl)-5-(3-fluorophenyl)triazole-4-carbaldehyde
CID 82195707

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbaldehyde?
The IUPAC name of 5-(3-chlorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbaldehyde (CID 94962721) is 5-(3-chlorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbaldehyde.
What is the SMILES notation for 5-(3-chlorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbaldehyde?
The canonical SMILES for 5-(3-chlorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbaldehyde is Cc1nnc(-n2nnc(C=O)c2-c2cccc(Cl)c2)s1.
What is the InChIKey of 5-(3-chlorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbaldehyde?
The InChIKey is CYTQRCGGTHGBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN5OS/c1-7-14-16-12(20-7)18-11(10(6-19)15-17-18)8-3-2-4-9(13)5-8/h2-6H,1H3.
What are the key properties of 5-(3-chlorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbaldehyde?
5-(3-chlorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbaldehyde has a molecular weight of 305.75 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbaldehyde is sourced from PubChem (CID 94962721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).