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

C19H36N4 — CID 67240734

IUPAC1-[(E)-heptadec-8-enyl]-1,2,4-triazol-3-amine
SMILESCCCCCCCC/C=C/CCCCCCCn1cnc(N)n1
InChIInChI=1S/C19H36N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-18-21-19(20)22-23/h9-10,18H,2-8,11-17H2,1H3,(H2,20,22)/b10-9+
InChIKeyLNVWIXRINVCMOS-MDZDMXLPSA-N
MW320.52 g/mol
LogP5.51
Rot. Bonds15

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

1-[(E)-heptadec-8-enyl]-1,2,4-triazol-3-amine (PubChem CID 67240734) has the molecular formula C19H36N4 and a molecular weight of 320.52 g/mol. Its IUPAC name is 1-[(E)-heptadec-8-enyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name1-[(E)-heptadec-8-enyl]-1,2,4-triazol-3-amine
PubChem CID67240734
Molecular FormulaC19H36N4
Molecular Weight320.52 g/mol
Exact Mass320.29
IUPAC Name1-[(E)-heptadec-8-enyl]-1,2,4-triazol-3-amine
SMILESCCCCCCCC/C=C/CCCCCCCn1cnc(N)n1
InChIInChI=1S/C19H36N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-18-21-19(20)22-23/h9-10,18H,2-8,11-17H2,1H3,(H2,20,22)/b10-9+
InChIKeyLNVWIXRINVCMOS-MDZDMXLPSA-N
XLogP5.51
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.52
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-[(E)-heptadec-8-enyl]-1,2,4-triazol-3-amine?
The IUPAC name of 1-[(E)-heptadec-8-enyl]-1,2,4-triazol-3-amine (CID 67240734) is 1-[(E)-heptadec-8-enyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 1-[(E)-heptadec-8-enyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 1-[(E)-heptadec-8-enyl]-1,2,4-triazol-3-amine is CCCCCCCC/C=C/CCCCCCCn1cnc(N)n1.
What is the InChIKey of 1-[(E)-heptadec-8-enyl]-1,2,4-triazol-3-amine?
The InChIKey is LNVWIXRINVCMOS-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H36N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-18-21-19(20)22-23/h9-10,18H,2-8,11-17H2,1H3,(H2,20,22)/b10-9+.
What are the key properties of 1-[(E)-heptadec-8-enyl]-1,2,4-triazol-3-amine?
1-[(E)-heptadec-8-enyl]-1,2,4-triazol-3-amine has a molecular weight of 320.52 g/mol, XLogP of 5.51, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-heptadec-8-enyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 67240734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).