2,4-dimethyl-5-(4-pyridin-2-yltriazol-1-yl)pentanal

C14H18N4O — CID 145226871

IUPAC2,4-dimethyl-5-(4-pyridin-2-yltriazol-1-yl)pentanal
SMILESCC(C=O)CC(C)Cn1cc(-c2ccccn2)nn1
InChIInChI=1S/C14H18N4O/c1-11(7-12(2)10-19)8-18-9-14(16-17-18)13-5-3-4-6-15-13/h3-6,9-12H,7-8H2,1-2H3
InChIKeyLJMZRLRTNNEROO-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.20
Rot. Bonds6

About 2,4-dimethyl-5-(4-pyridin-2-yltriazol-1-yl)pentanal

2,4-dimethyl-5-(4-pyridin-2-yltriazol-1-yl)pentanal (PubChem CID 145226871) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is 2,4-dimethyl-5-(4-pyridin-2-yltriazol-1-yl)pentanal.

Molecular Properties

Compound Name2,4-dimethyl-5-(4-pyridin-2-yltriazol-1-yl)pentanal
PubChem CID145226871
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC Name2,4-dimethyl-5-(4-pyridin-2-yltriazol-1-yl)pentanal
SMILESCC(C=O)CC(C)Cn1cc(-c2ccccn2)nn1
InChIInChI=1S/C14H18N4O/c1-11(7-12(2)10-19)8-18-9-14(16-17-18)13-5-3-4-6-15-13/h3-6,9-12H,7-8H2,1-2H3
InChIKeyLJMZRLRTNNEROO-UHFFFAOYSA-N
XLogP2.20
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[(4-methylphenyl)methyl]triazol-4-yl]pyridine
CID 102291275
7-(4-pyridin-2-yltriazol-1-yl)heptan-2-one
CID 167561665
trimethyl-[4-(4-pyridin-2-yltriazol-1-yl)butyl]azanium
CID 71725787
3-hydroxy-2-methyl-1-[[(4-pyridin-2-yltriazol-1-yl)methylamino]methyl]pyridin-4-one
CID 170097966
5-(1-butyltriazol-4-yl)-2-[5-(1-butyltriazol-4-yl)-2-pyridinyl]pyridine;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate
CID 139108058
3-[[2-(4-pyridin-2-yltriazol-1-yl)acetyl]amino]propanoic acid
CID 132605658
2-pyridin-2-yloxypropanal
CID 173353438
2-(5-methyl-3-pyridin-2-ylpyrazol-1-yl)acetaldehyde
CID 121211744
N,N-dimethyl-4-[1-(2-pyridin-2-ylpropyl)triazol-4-yl]aniline
CID 167762335
propane;2-pyridin-2-ylpyridine
CID 158168510
2-[1-(trifluoromethyl)triazol-4-yl]pyridine
CID 67428287
1-[[4-(hydroxymethyl)phenyl]methyl]-3-phenyl-1-[(2S)-1-phenyl-3-(4-pyridin-2-yltriazol-1-yl)propan-2-yl]urea
CID 23872066

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-(4-pyridin-2-yltriazol-1-yl)pentanal?
The IUPAC name of 2,4-dimethyl-5-(4-pyridin-2-yltriazol-1-yl)pentanal (CID 145226871) is 2,4-dimethyl-5-(4-pyridin-2-yltriazol-1-yl)pentanal.
What is the SMILES notation for 2,4-dimethyl-5-(4-pyridin-2-yltriazol-1-yl)pentanal?
The canonical SMILES for 2,4-dimethyl-5-(4-pyridin-2-yltriazol-1-yl)pentanal is CC(C=O)CC(C)Cn1cc(-c2ccccn2)nn1.
What is the InChIKey of 2,4-dimethyl-5-(4-pyridin-2-yltriazol-1-yl)pentanal?
The InChIKey is LJMZRLRTNNEROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O/c1-11(7-12(2)10-19)8-18-9-14(16-17-18)13-5-3-4-6-15-13/h3-6,9-12H,7-8H2,1-2H3.
What are the key properties of 2,4-dimethyl-5-(4-pyridin-2-yltriazol-1-yl)pentanal?
2,4-dimethyl-5-(4-pyridin-2-yltriazol-1-yl)pentanal has a molecular weight of 258.32 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-(4-pyridin-2-yltriazol-1-yl)pentanal is sourced from PubChem (CID 145226871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).