2-hexyl-4-propan-2-yl-3-propyl-3H-1,2,4-triazole

C14H29N3 — CID 69388534

IUPAC2-hexyl-4-propan-2-yl-3-propyl-3H-1,2,4-triazole
SMILESCCCCCCN1N=CN(C(C)C)C1CCC
InChIInChI=1S/C14H29N3/c1-5-7-8-9-11-17-14(10-6-2)16(12-15-17)13(3)4/h12-14H,5-11H2,1-4H3
InChIKeyQQOMWKCFGCVUFK-UHFFFAOYSA-N
MW239.41 g/mol
LogP3.66
Rot. Bonds8

About 2-hexyl-4-propan-2-yl-3-propyl-3H-1,2,4-triazole

2-hexyl-4-propan-2-yl-3-propyl-3H-1,2,4-triazole (PubChem CID 69388534) has the molecular formula C14H29N3 and a molecular weight of 239.41 g/mol. Its IUPAC name is 2-hexyl-4-propan-2-yl-3-propyl-3H-1,2,4-triazole.

Molecular Properties

Compound Name2-hexyl-4-propan-2-yl-3-propyl-3H-1,2,4-triazole
PubChem CID69388534
Molecular FormulaC14H29N3
Molecular Weight239.41 g/mol
Exact Mass239.24
IUPAC Name2-hexyl-4-propan-2-yl-3-propyl-3H-1,2,4-triazole
SMILESCCCCCCN1N=CN(C(C)C)C1CCC
InChIInChI=1S/C14H29N3/c1-5-7-8-9-11-17-14(10-6-2)16(12-15-17)13(3)4/h12-14H,5-11H2,1-4H3
InChIKeyQQOMWKCFGCVUFK-UHFFFAOYSA-N
XLogP3.66
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.41
LogP ≤ 53.66
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

2-butyl-3-ethyl-4-propan-2-yl-3H-1,2,4-triazole
CID 69387208
3-butyl-4-fluoro-2-hexyl-3H-1,2,4-triazole
CID 87803672
3-butyl-4-tert-butyl-2-hexyl-3H-1,2,4-triazole
CID 69383600
1-heptadecyl-3-propan-2-yl-2-propyl-2H-imidazole
CID 69393492
2-butyl-4-chloro-3-propyl-3H-1,2,4-triazole
CID 87804672
2-butyl-3-nitro-4-propan-2-yl-3H-1,2,4-triazole
CID 69404184
2-heptadecyl-1,3-di(propan-2-yl)-2H-imidazole
CID 69408656
3-chloro-2-hexyl-4-methyl-3H-1,2,4-triazole
CID 69387974
4-chloro-3-(2,2-dimethylpropyl)-2-hexyl-3H-1,2,4-triazole
CID 87804923
2-heptyl-1-octyl-3-propan-2-yl-2H-imidazole
CID 69409093
1-decyl-3-propan-2-yl-2-tridecyl-2H-imidazole
CID 69393183
1-octadecyl-2-octyl-3-propan-2-yl-2H-imidazole
CID 69394365

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-4-propan-2-yl-3-propyl-3H-1,2,4-triazole?
The IUPAC name of 2-hexyl-4-propan-2-yl-3-propyl-3H-1,2,4-triazole (CID 69388534) is 2-hexyl-4-propan-2-yl-3-propyl-3H-1,2,4-triazole.
What is the SMILES notation for 2-hexyl-4-propan-2-yl-3-propyl-3H-1,2,4-triazole?
The canonical SMILES for 2-hexyl-4-propan-2-yl-3-propyl-3H-1,2,4-triazole is CCCCCCN1N=CN(C(C)C)C1CCC.
What is the InChIKey of 2-hexyl-4-propan-2-yl-3-propyl-3H-1,2,4-triazole?
The InChIKey is QQOMWKCFGCVUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3/c1-5-7-8-9-11-17-14(10-6-2)16(12-15-17)13(3)4/h12-14H,5-11H2,1-4H3.
What are the key properties of 2-hexyl-4-propan-2-yl-3-propyl-3H-1,2,4-triazole?
2-hexyl-4-propan-2-yl-3-propyl-3H-1,2,4-triazole has a molecular weight of 239.41 g/mol, XLogP of 3.66, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-4-propan-2-yl-3-propyl-3H-1,2,4-triazole is sourced from PubChem (CID 69388534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).