5-hexyl-1,2,4-triazol-3-imine

C8H14N4 — CID 57091698

IUPAC5-hexyl-1,2,4-triazol-3-imine
SMILES[H]/N=C1\N=NC(CCCCCC)=N1
InChIInChI=1S/C8H14N4/c1-2-3-4-5-6-7-10-8(9)12-11-7/h9H,2-6H2,1H3/b9-8-
InChIKeyZGJQGKWKWRJXOA-HJWRWDBZSA-N
MW166.23 g/mol
LogP2.76
Rot. Bonds5

About 5-hexyl-1,2,4-triazol-3-imine

5-hexyl-1,2,4-triazol-3-imine (PubChem CID 57091698) has the molecular formula C8H14N4 and a molecular weight of 166.23 g/mol. Its IUPAC name is 5-hexyl-1,2,4-triazol-3-imine.

Molecular Properties

Compound Name5-hexyl-1,2,4-triazol-3-imine
PubChem CID57091698
Molecular FormulaC8H14N4
Molecular Weight166.23 g/mol
Exact Mass166.12
IUPAC Name5-hexyl-1,2,4-triazol-3-imine
SMILES[H]/N=C1\N=NC(CCCCCC)=N1
InChIInChI=1S/C8H14N4/c1-2-3-4-5-6-7-10-8(9)12-11-7/h9H,2-6H2,1H3/b9-8-
InChIKeyZGJQGKWKWRJXOA-HJWRWDBZSA-N
XLogP2.76
TPSA60.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.23
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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CID 57133796
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CID 57152919
CID 57152919
CID 57199929
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CID 57213276
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CID 57220362
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CID 57234443
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CID 57267840
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CID 57302274

Frequently Asked Questions

What is the IUPAC name of 5-hexyl-1,2,4-triazol-3-imine?
The IUPAC name of 5-hexyl-1,2,4-triazol-3-imine (CID 57091698) is 5-hexyl-1,2,4-triazol-3-imine.
What is the SMILES notation for 5-hexyl-1,2,4-triazol-3-imine?
The canonical SMILES for 5-hexyl-1,2,4-triazol-3-imine is [H]/N=C1\N=NC(CCCCCC)=N1.
What is the InChIKey of 5-hexyl-1,2,4-triazol-3-imine?
The InChIKey is ZGJQGKWKWRJXOA-HJWRWDBZSA-N. The full InChI is InChI=1S/C8H14N4/c1-2-3-4-5-6-7-10-8(9)12-11-7/h9H,2-6H2,1H3/b9-8-.
What are the key properties of 5-hexyl-1,2,4-triazol-3-imine?
5-hexyl-1,2,4-triazol-3-imine has a molecular weight of 166.23 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-1,2,4-triazol-3-imine is sourced from PubChem (CID 57091698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).