5-[(E)-heptadec-8-enyl]-1H-1,2,4-triazol-3-amine

C19H36N4 — CID 14767756

IUPAC5-[(E)-heptadec-8-enyl]-1H-1,2,4-triazol-3-amine
SMILESCCCCCCCC/C=C/CCCCCCCc1nc(N)n[nH]1
InChIInChI=1S/C19H36N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(20)23-22-18/h9-10H,2-8,11-17H2,1H3,(H3,20,21,22,23)/b10-9+
InChIKeyMUXVJUQXGAMEHK-MDZDMXLPSA-N
MW320.52 g/mol
LogP5.58
Rot. Bonds15

About 5-[(E)-heptadec-8-enyl]-1H-1,2,4-triazol-3-amine

5-[(E)-heptadec-8-enyl]-1H-1,2,4-triazol-3-amine (PubChem CID 14767756) has the molecular formula C19H36N4 and a molecular weight of 320.52 g/mol. Its IUPAC name is 5-[(E)-heptadec-8-enyl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[(E)-heptadec-8-enyl]-1H-1,2,4-triazol-3-amine
PubChem CID14767756
Molecular FormulaC19H36N4
Molecular Weight320.52 g/mol
Exact Mass320.29
IUPAC Name5-[(E)-heptadec-8-enyl]-1H-1,2,4-triazol-3-amine
SMILESCCCCCCCC/C=C/CCCCCCCc1nc(N)n[nH]1
InChIInChI=1S/C19H36N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(20)23-22-18/h9-10H,2-8,11-17H2,1H3,(H3,20,21,22,23)/b10-9+
InChIKeyMUXVJUQXGAMEHK-MDZDMXLPSA-N
XLogP5.58
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.52
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-heptadec-8-enyl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-[(E)-heptadec-8-enyl]-1H-1,2,4-triazol-3-amine (CID 14767756) is 5-[(E)-heptadec-8-enyl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[(E)-heptadec-8-enyl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[(E)-heptadec-8-enyl]-1H-1,2,4-triazol-3-amine is CCCCCCCC/C=C/CCCCCCCc1nc(N)n[nH]1.
What is the InChIKey of 5-[(E)-heptadec-8-enyl]-1H-1,2,4-triazol-3-amine?
The InChIKey is MUXVJUQXGAMEHK-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H36N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(20)23-22-18/h9-10H,2-8,11-17H2,1H3,(H3,20,21,22,23)/b10-9+.
What are the key properties of 5-[(E)-heptadec-8-enyl]-1H-1,2,4-triazol-3-amine?
5-[(E)-heptadec-8-enyl]-1H-1,2,4-triazol-3-amine has a molecular weight of 320.52 g/mol, XLogP of 5.58, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-heptadec-8-enyl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 14767756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).