8-tert-butyl-3-heptyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine

C16H30N4 — CID 102792154

IUPAC8-tert-butyl-3-heptyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCCCCCCCc1nnc2n1CCNC2C(C)(C)C
InChIInChI=1S/C16H30N4/c1-5-6-7-8-9-10-13-18-19-15-14(16(2,3)4)17-11-12-20(13)15/h14,17H,5-12H2,1-4H3
InChIKeyGGADYAFIZHPRJQ-UHFFFAOYSA-N
MW278.44 g/mol
LogP3.48
Rot. Bonds6

About 8-tert-butyl-3-heptyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine

8-tert-butyl-3-heptyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 102792154) has the molecular formula C16H30N4 and a molecular weight of 278.44 g/mol. Its IUPAC name is 8-tert-butyl-3-heptyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name8-tert-butyl-3-heptyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID102792154
Molecular FormulaC16H30N4
Molecular Weight278.44 g/mol
Exact Mass278.25
IUPAC Name8-tert-butyl-3-heptyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCCCCCCCc1nnc2n1CCNC2C(C)(C)C
InChIInChI=1S/C16H30N4/c1-5-6-7-8-9-10-13-18-19-15-14(16(2,3)4)17-11-12-20(13)15/h14,17H,5-12H2,1-4H3
InChIKeyGGADYAFIZHPRJQ-UHFFFAOYSA-N
XLogP3.48
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-3-heptyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 8-tert-butyl-3-heptyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine (CID 102792154) is 8-tert-butyl-3-heptyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 8-tert-butyl-3-heptyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 8-tert-butyl-3-heptyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine is CCCCCCCc1nnc2n1CCNC2C(C)(C)C.
What is the InChIKey of 8-tert-butyl-3-heptyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is GGADYAFIZHPRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4/c1-5-6-7-8-9-10-13-18-19-15-14(16(2,3)4)17-11-12-20(13)15/h14,17H,5-12H2,1-4H3.
What are the key properties of 8-tert-butyl-3-heptyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
8-tert-butyl-3-heptyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 278.44 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-3-heptyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 102792154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).