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

C15H31N3 — CID 69387527

IUPAC3-tert-butyl-2-hexyl-4-propyl-3H-1,2,4-triazole
SMILESCCCCCCN1N=CN(CCC)C1C(C)(C)C
InChIInChI=1S/C15H31N3/c1-6-8-9-10-12-18-14(15(3,4)5)17(11-7-2)13-16-18/h13-14H,6-12H2,1-5H3
InChIKeyFTHMFTSUYXYMTR-UHFFFAOYSA-N
MW253.43 g/mol
LogP3.91
Rot. Bonds7

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

3-tert-butyl-2-hexyl-4-propyl-3H-1,2,4-triazole (PubChem CID 69387527) has the molecular formula C15H31N3 and a molecular weight of 253.43 g/mol. Its IUPAC name is 3-tert-butyl-2-hexyl-4-propyl-3H-1,2,4-triazole.

Molecular Properties

Compound Name3-tert-butyl-2-hexyl-4-propyl-3H-1,2,4-triazole
PubChem CID69387527
Molecular FormulaC15H31N3
Molecular Weight253.43 g/mol
Exact Mass253.25
IUPAC Name3-tert-butyl-2-hexyl-4-propyl-3H-1,2,4-triazole
SMILESCCCCCCN1N=CN(CCC)C1C(C)(C)C
InChIInChI=1S/C15H31N3/c1-6-8-9-10-12-18-14(15(3,4)5)17(11-7-2)13-16-18/h13-14H,6-12H2,1-5H3
InChIKeyFTHMFTSUYXYMTR-UHFFFAOYSA-N
XLogP3.91
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.43
LogP ≤ 53.91
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

2,4-dibutyl-3-tert-butyl-3H-1,2,4-triazole
CID 69382894
4-butyl-3-tert-butyl-2-propyl-3H-1,2,4-triazole
CID 69384712
2-butyl-3-tert-butyl-4-ethyl-3H-1,2,4-triazole
CID 69382996
3,4-ditert-butyl-2-hexyl-3H-1,2,4-triazole
CID 69383042
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
4-ethyl-2-hexyl-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole
CID 69386023
4-butyl-2-propyl-3-(trifluoromethyl)-3H-1,2,4-triazole
CID 69383819
2-hexyl-4-nitro-3-(trifluoromethyl)-3H-1,2,4-triazole
CID 69386980
2-butyl-4-(2,2-dimethylpropyl)-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole
CID 69381652
3-butyl-4-tert-butyl-2-hexyl-3H-1,2,4-triazole
CID 69383600
3-chloro-2-hexyl-4-methyl-3H-1,2,4-triazole
CID 69387974

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-hexyl-4-propyl-3H-1,2,4-triazole?
The IUPAC name of 3-tert-butyl-2-hexyl-4-propyl-3H-1,2,4-triazole (CID 69387527) is 3-tert-butyl-2-hexyl-4-propyl-3H-1,2,4-triazole.
What is the SMILES notation for 3-tert-butyl-2-hexyl-4-propyl-3H-1,2,4-triazole?
The canonical SMILES for 3-tert-butyl-2-hexyl-4-propyl-3H-1,2,4-triazole is CCCCCCN1N=CN(CCC)C1C(C)(C)C.
What is the InChIKey of 3-tert-butyl-2-hexyl-4-propyl-3H-1,2,4-triazole?
The InChIKey is FTHMFTSUYXYMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3/c1-6-8-9-10-12-18-14(15(3,4)5)17(11-7-2)13-16-18/h13-14H,6-12H2,1-5H3.
What are the key properties of 3-tert-butyl-2-hexyl-4-propyl-3H-1,2,4-triazole?
3-tert-butyl-2-hexyl-4-propyl-3H-1,2,4-triazole has a molecular weight of 253.43 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-hexyl-4-propyl-3H-1,2,4-triazole is sourced from PubChem (CID 69387527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).