1-(3-ethyloctadecan-3-yl)-1,2,4-triazole

C22H43N3 — CID 161095642

IUPAC1-(3-ethyloctadecan-3-yl)-1,2,4-triazole
SMILESCCCCCCCCCCCCCCCC(CC)(CC)n1cncn1
InChIInChI=1S/C22H43N3/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-22(5-2,6-3)25-21-23-20-24-25/h20-21H,4-19H2,1-3H3
InChIKeyJNWWINSCVJTRSI-UHFFFAOYSA-N
MW349.61 g/mol
LogP7.27
Rot. Bonds17

About 1-(3-ethyloctadecan-3-yl)-1,2,4-triazole

1-(3-ethyloctadecan-3-yl)-1,2,4-triazole (PubChem CID 161095642) has the molecular formula C22H43N3 and a molecular weight of 349.61 g/mol. Its IUPAC name is 1-(3-ethyloctadecan-3-yl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(3-ethyloctadecan-3-yl)-1,2,4-triazole
PubChem CID161095642
Molecular FormulaC22H43N3
Molecular Weight349.61 g/mol
Exact Mass349.35
IUPAC Name1-(3-ethyloctadecan-3-yl)-1,2,4-triazole
SMILESCCCCCCCCCCCCCCCC(CC)(CC)n1cncn1
InChIInChI=1S/C22H43N3/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-22(5-2,6-3)25-21-23-20-24-25/h20-21H,4-19H2,1-3H3
InChIKeyJNWWINSCVJTRSI-UHFFFAOYSA-N
XLogP7.27
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.61
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-(1,2,4-triazol-1-yl)decanenitrile
CID 152714978
4-(1,2,4-triazol-1-ylmethyl)undec-1-en-4-ol
CID 67695211
1-(3-ethylicosan-3-yl)-2,3-dihydrotetrazole
CID 138558390
3-(3-ethylnonadecan-3-yl)-2,4-dihydrotriazole
CID 162044589
1-(1,2,4-triazol-1-yl)octadecan-1-one
CID 550756
N-octadecyl-N-(1,2,4-triazol-1-ylmethyl)octadecan-1-amine
CID 139658583
1-methyl-1,2,4-triazole;N-pentylpentan-1-amine
CID 130421570
CID 22214299
CID 22214299
4-(7-methyltetradecan-7-yl)-1,2,4-triazole
CID 167267822
4-(2-methyloctan-2-yl)-1,2,4-triazole
CID 146620696
1-(2-methylundecan-2-yl)imidazole
CID 151900805
1,1,1-tribromononadecane
CID 118275809

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyloctadecan-3-yl)-1,2,4-triazole?
The IUPAC name of 1-(3-ethyloctadecan-3-yl)-1,2,4-triazole (CID 161095642) is 1-(3-ethyloctadecan-3-yl)-1,2,4-triazole.
What is the SMILES notation for 1-(3-ethyloctadecan-3-yl)-1,2,4-triazole?
The canonical SMILES for 1-(3-ethyloctadecan-3-yl)-1,2,4-triazole is CCCCCCCCCCCCCCCC(CC)(CC)n1cncn1.
What is the InChIKey of 1-(3-ethyloctadecan-3-yl)-1,2,4-triazole?
The InChIKey is JNWWINSCVJTRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N3/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-22(5-2,6-3)25-21-23-20-24-25/h20-21H,4-19H2,1-3H3.
What are the key properties of 1-(3-ethyloctadecan-3-yl)-1,2,4-triazole?
1-(3-ethyloctadecan-3-yl)-1,2,4-triazole has a molecular weight of 349.61 g/mol, XLogP of 7.27, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyloctadecan-3-yl)-1,2,4-triazole is sourced from PubChem (CID 161095642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).