2-(3,5-diethyl-1,2,4-triazol-1-yl)-5-methylbenzaldehyde

C14H17N3O — CID 114054285

IUPAC2-(3,5-diethyl-1,2,4-triazol-1-yl)-5-methylbenzaldehyde
SMILESCCc1nc(CC)n(-c2ccc(C)cc2C=O)n1
InChIInChI=1S/C14H17N3O/c1-4-13-15-14(5-2)17(16-13)12-7-6-10(3)8-11(12)9-18/h6-9H,4-5H2,1-3H3
InChIKeyDLLFDEGPLPXUCL-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.51
Rot. Bonds4

About 2-(3,5-diethyl-1,2,4-triazol-1-yl)-5-methylbenzaldehyde

2-(3,5-diethyl-1,2,4-triazol-1-yl)-5-methylbenzaldehyde (PubChem CID 114054285) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 2-(3,5-diethyl-1,2,4-triazol-1-yl)-5-methylbenzaldehyde.

Molecular Properties

Compound Name2-(3,5-diethyl-1,2,4-triazol-1-yl)-5-methylbenzaldehyde
PubChem CID114054285
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name2-(3,5-diethyl-1,2,4-triazol-1-yl)-5-methylbenzaldehyde
SMILESCCc1nc(CC)n(-c2ccc(C)cc2C=O)n1
InChIInChI=1S/C14H17N3O/c1-4-13-15-14(5-2)17(16-13)12-7-6-10(3)8-11(12)9-18/h6-9H,4-5H2,1-3H3
InChIKeyDLLFDEGPLPXUCL-UHFFFAOYSA-N
XLogP2.51
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.51
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

3-[4-(3,5-diethyl-1,2,4-triazol-1-yl)-3-methylphenyl]prop-2-enoic acid
CID 77098998
1-[5-(chloromethyl)-2-methylphenyl]-3,5-diethyl-1,2,4-triazole
CID 105405945
1-[4-bromo-2-(bromomethyl)phenyl]-3,5-diethyl-1,2,4-triazole
CID 114061635
1-[2-bromo-4-(chloromethyl)phenyl]-3,5-diethyl-1,2,4-triazole
CID 114062595
1-[3-(3,5-diethyl-1,2,4-triazol-1-yl)-4-methylphenyl]-N-methylmethanamine
CID 105406400
2-ethyl-4-methylbenzaldehyde
CID 58929233
2-(3,5-diethyl-1,2,4-triazol-1-yl)-4,6-difluoroaniline
CID 113325375
(1R)-1-[2-(3,5-diethyl-1,2,4-triazol-1-yl)phenyl]ethanol
CID 79013978
4-amino-3-(3,5-diethyl-1,2,4-triazol-1-yl)-N-methylbenzenesulfonamide
CID 82903043
1-[4-bromo-2-(3,5-diethyl-1,2,4-triazol-1-yl)phenyl]ethanol
CID 82970450
2-(3,5-diethyl-1,2,4-triazol-1-yl)-6-methylpyrimidine-4-carbonitrile
CID 107545567
[2-(3,5-diethyl-1,2,4-triazol-1-yl)-6-fluorophenyl]methanol
CID 114065334

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-diethyl-1,2,4-triazol-1-yl)-5-methylbenzaldehyde?
The IUPAC name of 2-(3,5-diethyl-1,2,4-triazol-1-yl)-5-methylbenzaldehyde (CID 114054285) is 2-(3,5-diethyl-1,2,4-triazol-1-yl)-5-methylbenzaldehyde.
What is the SMILES notation for 2-(3,5-diethyl-1,2,4-triazol-1-yl)-5-methylbenzaldehyde?
The canonical SMILES for 2-(3,5-diethyl-1,2,4-triazol-1-yl)-5-methylbenzaldehyde is CCc1nc(CC)n(-c2ccc(C)cc2C=O)n1.
What is the InChIKey of 2-(3,5-diethyl-1,2,4-triazol-1-yl)-5-methylbenzaldehyde?
The InChIKey is DLLFDEGPLPXUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c1-4-13-15-14(5-2)17(16-13)12-7-6-10(3)8-11(12)9-18/h6-9H,4-5H2,1-3H3.
What are the key properties of 2-(3,5-diethyl-1,2,4-triazol-1-yl)-5-methylbenzaldehyde?
2-(3,5-diethyl-1,2,4-triazol-1-yl)-5-methylbenzaldehyde has a molecular weight of 243.31 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-diethyl-1,2,4-triazol-1-yl)-5-methylbenzaldehyde is sourced from PubChem (CID 114054285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).