3-(3-tridecyl-1,5-dihydro-1,2,4-triazol-4-yl)pyridine

C20H34N4 — CID 54002306

IUPAC3-(3-tridecyl-1,5-dihydro-1,2,4-triazol-4-yl)pyridine
SMILESCCCCCCCCCCCCCC1=NNCN1c1cccnc1
InChIInChI=1S/C20H34N4/c1-2-3-4-5-6-7-8-9-10-11-12-15-20-23-22-18-24(20)19-14-13-16-21-17-19/h13-14,16-17,22H,2-12,15,18H2,1H3
InChIKeyKMLMUEPDLHHCOS-UHFFFAOYSA-N
MW330.52 g/mol
LogP5.46
Rot. Bonds13

About 3-(3-tridecyl-1,5-dihydro-1,2,4-triazol-4-yl)pyridine

3-(3-tridecyl-1,5-dihydro-1,2,4-triazol-4-yl)pyridine (PubChem CID 54002306) has the molecular formula C20H34N4 and a molecular weight of 330.52 g/mol. Its IUPAC name is 3-(3-tridecyl-1,5-dihydro-1,2,4-triazol-4-yl)pyridine.

Molecular Properties

Compound Name3-(3-tridecyl-1,5-dihydro-1,2,4-triazol-4-yl)pyridine
PubChem CID54002306
Molecular FormulaC20H34N4
Molecular Weight330.52 g/mol
Exact Mass330.28
IUPAC Name3-(3-tridecyl-1,5-dihydro-1,2,4-triazol-4-yl)pyridine
SMILESCCCCCCCCCCCCCC1=NNCN1c1cccnc1
InChIInChI=1S/C20H34N4/c1-2-3-4-5-6-7-8-9-10-11-12-15-20-23-22-18-24(20)19-14-13-16-21-17-19/h13-14,16-17,22H,2-12,15,18H2,1H3
InChIKeyKMLMUEPDLHHCOS-UHFFFAOYSA-N
XLogP5.46
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.52
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-methoxyphenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole
CID 54453976
4-(2-fluorophenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole
CID 142660357
4-(3-chloro-4-methylphenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole
CID 141080645
3-butyl-1-pyridin-3-ylpyrazol-5-amine
CID 174520320
3-octadecoxypyridine
CID 175800212
3-propyl-1-pyridin-3-ylpiperazine-2,5-dione
CID 64956276
3-(5-pentyl-1H-imidazol-2-yl)pyridine
CID 69088600
3-(5-hexylthiophen-2-yl)pyridine
CID 122397866
2-dodecyl-3-ethylpyridine
CID 160514040
2-octylpyridin-3-amine
CID 23131469
CID 87847781
CID 87847781
dodecylbenzene;pyridine
CID 174718010

Frequently Asked Questions

What is the IUPAC name of 3-(3-tridecyl-1,5-dihydro-1,2,4-triazol-4-yl)pyridine?
The IUPAC name of 3-(3-tridecyl-1,5-dihydro-1,2,4-triazol-4-yl)pyridine (CID 54002306) is 3-(3-tridecyl-1,5-dihydro-1,2,4-triazol-4-yl)pyridine.
What is the SMILES notation for 3-(3-tridecyl-1,5-dihydro-1,2,4-triazol-4-yl)pyridine?
The canonical SMILES for 3-(3-tridecyl-1,5-dihydro-1,2,4-triazol-4-yl)pyridine is CCCCCCCCCCCCCC1=NNCN1c1cccnc1.
What is the InChIKey of 3-(3-tridecyl-1,5-dihydro-1,2,4-triazol-4-yl)pyridine?
The InChIKey is KMLMUEPDLHHCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4/c1-2-3-4-5-6-7-8-9-10-11-12-15-20-23-22-18-24(20)19-14-13-16-21-17-19/h13-14,16-17,22H,2-12,15,18H2,1H3.
What are the key properties of 3-(3-tridecyl-1,5-dihydro-1,2,4-triazol-4-yl)pyridine?
3-(3-tridecyl-1,5-dihydro-1,2,4-triazol-4-yl)pyridine has a molecular weight of 330.52 g/mol, XLogP of 5.46, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tridecyl-1,5-dihydro-1,2,4-triazol-4-yl)pyridine is sourced from PubChem (CID 54002306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).