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

C16H33N3 — CID 69383042

IUPAC3,4-ditert-butyl-2-hexyl-3H-1,2,4-triazole
SMILESCCCCCCN1N=CN(C(C)(C)C)C1C(C)(C)C
InChIInChI=1S/C16H33N3/c1-8-9-10-11-12-19-14(15(2,3)4)18(13-17-19)16(5,6)7/h13-14H,8-12H2,1-7H3
InChIKeyFJACTAJXTPQRRE-UHFFFAOYSA-N
MW267.46 g/mol
LogP4.30
Rot. Bonds5

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

3,4-ditert-butyl-2-hexyl-3H-1,2,4-triazole (PubChem CID 69383042) has the molecular formula C16H33N3 and a molecular weight of 267.46 g/mol. Its IUPAC name is 3,4-ditert-butyl-2-hexyl-3H-1,2,4-triazole.

Molecular Properties

Compound Name3,4-ditert-butyl-2-hexyl-3H-1,2,4-triazole
PubChem CID69383042
Molecular FormulaC16H33N3
Molecular Weight267.46 g/mol
Exact Mass267.27
IUPAC Name3,4-ditert-butyl-2-hexyl-3H-1,2,4-triazole
SMILESCCCCCCN1N=CN(C(C)(C)C)C1C(C)(C)C
InChIInChI=1S/C16H33N3/c1-8-9-10-11-12-19-14(15(2,3)4)18(13-17-19)16(5,6)7/h13-14H,8-12H2,1-7H3
InChIKeyFJACTAJXTPQRRE-UHFFFAOYSA-N
XLogP4.30
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.46
LogP ≤ 54.30
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

3-tert-butyl-2-hexyl-4-propyl-3H-1,2,4-triazole
CID 69387527
3-butyl-4-tert-butyl-2-hexyl-3H-1,2,4-triazole
CID 69383600
2-butyl-3-tert-butyl-4-methyl-3H-1,2,4-triazole
CID 69385535
3-tert-butyl-2-hexyl-4-nitro-3H-1,2,4-triazole
CID 69382853
2,4-dibutyl-3-tert-butyl-3H-1,2,4-triazole
CID 69382894
3-chloro-2-hexyl-4-(trichloromethyl)-3H-1,2,4-triazole
CID 69385369
2-butyl-3-tert-butyl-4-ethyl-3H-1,2,4-triazole
CID 69382996
3-bromo-2-hexyl-4-(trichloromethyl)-3H-1,2,4-triazole
CID 69386199
4-tert-butyl-3-(1,1,2,2,2-pentafluoroethyl)-2-propyl-3H-1,2,4-triazole
CID 87805389
4-butyl-3-tert-butyl-2-propyl-3H-1,2,4-triazole
CID 69384712
2-butyl-4-(trichloromethyl)-3-(trifluoromethyl)-3H-1,2,4-triazole
CID 87804893
4-ethyl-2-hexyl-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole
CID 69386023

Frequently Asked Questions

What is the IUPAC name of 3,4-ditert-butyl-2-hexyl-3H-1,2,4-triazole?
The IUPAC name of 3,4-ditert-butyl-2-hexyl-3H-1,2,4-triazole (CID 69383042) is 3,4-ditert-butyl-2-hexyl-3H-1,2,4-triazole.
What is the SMILES notation for 3,4-ditert-butyl-2-hexyl-3H-1,2,4-triazole?
The canonical SMILES for 3,4-ditert-butyl-2-hexyl-3H-1,2,4-triazole is CCCCCCN1N=CN(C(C)(C)C)C1C(C)(C)C.
What is the InChIKey of 3,4-ditert-butyl-2-hexyl-3H-1,2,4-triazole?
The InChIKey is FJACTAJXTPQRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3/c1-8-9-10-11-12-19-14(15(2,3)4)18(13-17-19)16(5,6)7/h13-14H,8-12H2,1-7H3.
What are the key properties of 3,4-ditert-butyl-2-hexyl-3H-1,2,4-triazole?
3,4-ditert-butyl-2-hexyl-3H-1,2,4-triazole has a molecular weight of 267.46 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-ditert-butyl-2-hexyl-3H-1,2,4-triazole is sourced from PubChem (CID 69383042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).