3-butyl-4-tert-butyl-2-hexyl-3H-1,2,4-triazole

C16H33N3 — CID 69383600

IUPAC3-butyl-4-tert-butyl-2-hexyl-3H-1,2,4-triazole
SMILESCCCCCCN1N=CN(C(C)(C)C)C1CCCC
InChIInChI=1S/C16H33N3/c1-6-8-10-11-13-19-15(12-9-7-2)18(14-17-19)16(3,4)5/h14-15H,6-13H2,1-5H3
InChIKeyGNVWUTUIRAQZDU-UHFFFAOYSA-N
MW267.46 g/mol
LogP4.44
Rot. Bonds8

About 3-butyl-4-tert-butyl-2-hexyl-3H-1,2,4-triazole

3-butyl-4-tert-butyl-2-hexyl-3H-1,2,4-triazole (PubChem CID 69383600) has the molecular formula C16H33N3 and a molecular weight of 267.46 g/mol. Its IUPAC name is 3-butyl-4-tert-butyl-2-hexyl-3H-1,2,4-triazole.

Molecular Properties

Compound Name3-butyl-4-tert-butyl-2-hexyl-3H-1,2,4-triazole
PubChem CID69383600
Molecular FormulaC16H33N3
Molecular Weight267.46 g/mol
Exact Mass267.27
IUPAC Name3-butyl-4-tert-butyl-2-hexyl-3H-1,2,4-triazole
SMILESCCCCCCN1N=CN(C(C)(C)C)C1CCCC
InChIInChI=1S/C16H33N3/c1-6-8-10-11-13-19-15(12-9-7-2)18(14-17-19)16(3,4)5/h14-15H,6-13H2,1-5H3
InChIKeyGNVWUTUIRAQZDU-UHFFFAOYSA-N
XLogP4.44
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.46
LogP ≤ 54.44
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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Launch Full Analysis

Related Compounds

3,4-ditert-butyl-2-hexyl-3H-1,2,4-triazole
CID 69383042
3-butyl-4-fluoro-2-hexyl-3H-1,2,4-triazole
CID 87803672
3-butyl-4-(1,1,2,2,2-pentachloroethyl)-2-propyl-3H-1,2,4-triazole
CID 69382257
2-hexyl-4-propan-2-yl-3-propyl-3H-1,2,4-triazole
CID 69388534
4-tert-butyl-2-methyl-3-propyl-3H-1,2,4-triazole
CID 69381476
4-tert-butyl-3-(2,2-dimethylpropyl)-2-propyl-3H-1,2,4-triazole
CID 69386376
3-butyl-2-ethyl-4-(trichloromethyl)-3H-1,2,4-triazole
CID 69387721
4-chloro-3-(2,2-dimethylpropyl)-2-hexyl-3H-1,2,4-triazole
CID 87804923
3-chloro-2-hexyl-4-(trichloromethyl)-3H-1,2,4-triazole
CID 69385369
3-bromo-2-hexyl-4-(trichloromethyl)-3H-1,2,4-triazole
CID 69386199
2-hexyl-3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole
CID 87806130
2-butyl-4-chloro-3-propyl-3H-1,2,4-triazole
CID 87804672

Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-tert-butyl-2-hexyl-3H-1,2,4-triazole?
The IUPAC name of 3-butyl-4-tert-butyl-2-hexyl-3H-1,2,4-triazole (CID 69383600) is 3-butyl-4-tert-butyl-2-hexyl-3H-1,2,4-triazole.
What is the SMILES notation for 3-butyl-4-tert-butyl-2-hexyl-3H-1,2,4-triazole?
The canonical SMILES for 3-butyl-4-tert-butyl-2-hexyl-3H-1,2,4-triazole is CCCCCCN1N=CN(C(C)(C)C)C1CCCC.
What is the InChIKey of 3-butyl-4-tert-butyl-2-hexyl-3H-1,2,4-triazole?
The InChIKey is GNVWUTUIRAQZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3/c1-6-8-10-11-13-19-15(12-9-7-2)18(14-17-19)16(3,4)5/h14-15H,6-13H2,1-5H3.
What are the key properties of 3-butyl-4-tert-butyl-2-hexyl-3H-1,2,4-triazole?
3-butyl-4-tert-butyl-2-hexyl-3H-1,2,4-triazole has a molecular weight of 267.46 g/mol, XLogP of 4.44, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-tert-butyl-2-hexyl-3H-1,2,4-triazole is sourced from PubChem (CID 69383600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).