4-[5-[(Z)-heptadec-8-enyl]-1H-1,2,4-triazol-3-yl]benzene-1,2-diol

C25H39N3O2 — CID 135953357

IUPAC4-[5-[(Z)-heptadec-8-enyl]-1H-1,2,4-triazol-3-yl]benzene-1,2-diol
SMILESCCCCCCCC/C=C\CCCCCCCc1nc(-c2ccc(O)c(O)c2)n[nH]1
InChIInChI=1S/C25H39N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-26-25(28-27-24)21-18-19-22(29)23(30)20-21/h9-10,18-20,29-30H,2-8,11-17H2,1H3,(H,26,27,28)/b10-9-
InChIKeyXOJBOANYHHDMKW-KTKRTIGZSA-N
MW413.61 g/mol
LogP7.07
Rot. Bonds16

About 4-[5-[(Z)-heptadec-8-enyl]-1H-1,2,4-triazol-3-yl]benzene-1,2-diol

4-[5-[(Z)-heptadec-8-enyl]-1H-1,2,4-triazol-3-yl]benzene-1,2-diol (PubChem CID 135953357) has the molecular formula C25H39N3O2 and a molecular weight of 413.61 g/mol. Its IUPAC name is 4-[5-[(Z)-heptadec-8-enyl]-1H-1,2,4-triazol-3-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[5-[(Z)-heptadec-8-enyl]-1H-1,2,4-triazol-3-yl]benzene-1,2-diol
PubChem CID135953357
Molecular FormulaC25H39N3O2
Molecular Weight413.61 g/mol
Exact Mass413.30
IUPAC Name4-[5-[(Z)-heptadec-8-enyl]-1H-1,2,4-triazol-3-yl]benzene-1,2-diol
SMILESCCCCCCCC/C=C\CCCCCCCc1nc(-c2ccc(O)c(O)c2)n[nH]1
InChIInChI=1S/C25H39N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-26-25(28-27-24)21-18-19-22(29)23(30)20-21/h9-10,18-20,29-30H,2-8,11-17H2,1H3,(H,26,27,28)/b10-9-
InChIKeyXOJBOANYHHDMKW-KTKRTIGZSA-N
XLogP7.07
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.61
LogP ≤ 57.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(Z)-heptadec-8-enyl]-1H-1,2,4-triazol-3-yl]benzene-1,2-diol?
The IUPAC name of 4-[5-[(Z)-heptadec-8-enyl]-1H-1,2,4-triazol-3-yl]benzene-1,2-diol (CID 135953357) is 4-[5-[(Z)-heptadec-8-enyl]-1H-1,2,4-triazol-3-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[5-[(Z)-heptadec-8-enyl]-1H-1,2,4-triazol-3-yl]benzene-1,2-diol?
The canonical SMILES for 4-[5-[(Z)-heptadec-8-enyl]-1H-1,2,4-triazol-3-yl]benzene-1,2-diol is CCCCCCCC/C=C\CCCCCCCc1nc(-c2ccc(O)c(O)c2)n[nH]1.
What is the InChIKey of 4-[5-[(Z)-heptadec-8-enyl]-1H-1,2,4-triazol-3-yl]benzene-1,2-diol?
The InChIKey is XOJBOANYHHDMKW-KTKRTIGZSA-N. The full InChI is InChI=1S/C25H39N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-26-25(28-27-24)21-18-19-22(29)23(30)20-21/h9-10,18-20,29-30H,2-8,11-17H2,1H3,(H,26,27,28)/b10-9-.
What are the key properties of 4-[5-[(Z)-heptadec-8-enyl]-1H-1,2,4-triazol-3-yl]benzene-1,2-diol?
4-[5-[(Z)-heptadec-8-enyl]-1H-1,2,4-triazol-3-yl]benzene-1,2-diol has a molecular weight of 413.61 g/mol, XLogP of 7.07, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(Z)-heptadec-8-enyl]-1H-1,2,4-triazol-3-yl]benzene-1,2-diol is sourced from PubChem (CID 135953357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).