5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-carbaldehyde

C11H11N3O — CID 143106772

IUPAC5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-carbaldehyde
SMILESCc1ccc(-n2c(C)nnc2C=O)cc1
InChIInChI=1S/C11H11N3O/c1-8-3-5-10(6-4-8)14-9(2)12-13-11(14)7-15/h3-7H,1-2H3
InChIKeyJLTGZSKEXUWQJS-UHFFFAOYSA-N
MW201.23 g/mol
LogP1.70
Rot. Bonds2

About 5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-carbaldehyde

5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-carbaldehyde (PubChem CID 143106772) has the molecular formula C11H11N3O and a molecular weight of 201.23 g/mol. Its IUPAC name is 5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-carbaldehyde.

Molecular Properties

Compound Name5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-carbaldehyde
PubChem CID143106772
Molecular FormulaC11H11N3O
Molecular Weight201.23 g/mol
Exact Mass201.09
IUPAC Name5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-carbaldehyde
SMILESCc1ccc(-n2c(C)nnc2C=O)cc1
InChIInChI=1S/C11H11N3O/c1-8-3-5-10(6-4-8)14-9(2)12-13-11(14)7-15/h3-7H,1-2H3
InChIKeyJLTGZSKEXUWQJS-UHFFFAOYSA-N
XLogP1.70
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.23
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3,5-tris(4-methylphenyl)-1,3,5-triazinane-2,4,6-trione
CID 584033
2,8,14,20,26,32-hexakis(4-methylphenyl)-2,8,14,20,26,32,37,38,39,40,41,42-dodecazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene
CID 101355765
2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carbaldehyde;methanamine
CID 145362966
2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 42886805
1-(4-methylphenyl)pyrazole-3-carbaldehyde
CID 13432477
3-(4-methylphenyl)-5-propan-2-yltriazole-4-carbaldehyde
CID 105486843
5-chloro-3-methyl-1-(4-methylphenyl)-2-oxoimidazole-4-carbaldehyde
CID 13065512
3-methyl-4-(4-methylphenyl)-5-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 16538196
2,3-bis(4-methylphenyl)oxadiaziridine
CID 174939359
4-(4-fluorophenyl)-3-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 126101237
4-(4-chlorophenyl)-3-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 126107611
2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
CID 16538126

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-carbaldehyde?
The IUPAC name of 5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-carbaldehyde (CID 143106772) is 5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-carbaldehyde.
What is the SMILES notation for 5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-carbaldehyde?
The canonical SMILES for 5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-carbaldehyde is Cc1ccc(-n2c(C)nnc2C=O)cc1.
What is the InChIKey of 5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-carbaldehyde?
The InChIKey is JLTGZSKEXUWQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O/c1-8-3-5-10(6-4-8)14-9(2)12-13-11(14)7-15/h3-7H,1-2H3.
What are the key properties of 5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-carbaldehyde?
5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-carbaldehyde has a molecular weight of 201.23 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-carbaldehyde is sourced from PubChem (CID 143106772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).