4-[5-[(Z,8R)-8-hydroxyheptadec-11-enyl]-1H-1,2,4-triazol-3-yl]benzene-1,2-diol

C25H39N3O3 — CID 135953359

IUPAC4-[5-[(Z,8R)-8-hydroxyheptadec-11-enyl]-1H-1,2,4-triazol-3-yl]benzene-1,2-diol
SMILESCCCCC/C=C\CC[C@H](O)CCCCCCCc1nc(-c2ccc(O)c(O)c2)n[nH]1
InChIInChI=1S/C25H39N3O3/c1-2-3-4-5-6-8-11-14-21(29)15-12-9-7-10-13-16-24-26-25(28-27-24)20-17-18-22(30)23(31)19-20/h6,8,17-19,21,29-31H,2-5,7,9-16H2,1H3,(H,26,27,28)/b8-6-/t21-/m0/s1
InChIKeyLFMVQOXVYYQCJW-LHFJYWTJSA-N
MW429.61 g/mol
LogP6.04
Rot. Bonds16

About 4-[5-[(Z,8R)-8-hydroxyheptadec-11-enyl]-1H-1,2,4-triazol-3-yl]benzene-1,2-diol

4-[5-[(Z,8R)-8-hydroxyheptadec-11-enyl]-1H-1,2,4-triazol-3-yl]benzene-1,2-diol (PubChem CID 135953359) has the molecular formula C25H39N3O3 and a molecular weight of 429.61 g/mol. Its IUPAC name is 4-[5-[(Z,8R)-8-hydroxyheptadec-11-enyl]-1H-1,2,4-triazol-3-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[5-[(Z,8R)-8-hydroxyheptadec-11-enyl]-1H-1,2,4-triazol-3-yl]benzene-1,2-diol
PubChem CID135953359
Molecular FormulaC25H39N3O3
Molecular Weight429.61 g/mol
Exact Mass429.30
IUPAC Name4-[5-[(Z,8R)-8-hydroxyheptadec-11-enyl]-1H-1,2,4-triazol-3-yl]benzene-1,2-diol
SMILESCCCCC/C=C\CC[C@H](O)CCCCCCCc1nc(-c2ccc(O)c(O)c2)n[nH]1
InChIInChI=1S/C25H39N3O3/c1-2-3-4-5-6-8-11-14-21(29)15-12-9-7-10-13-16-24-26-25(28-27-24)20-17-18-22(30)23(31)19-20/h6,8,17-19,21,29-31H,2-5,7,9-16H2,1H3,(H,26,27,28)/b8-6-/t21-/m0/s1
InChIKeyLFMVQOXVYYQCJW-LHFJYWTJSA-N
XLogP6.04
TPSA102.26 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.61
LogP ≤ 56.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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Related Compounds

(Z,8R)-1-(1H-benzimidazol-2-yl)heptadec-11-en-8-ol
CID 42604379
(Z)-tetracos-6-en-10-ol
CID 168947717
henicosa-6,15-dien-10-ol
CID 141379717
5-[(Z)-heptadec-8-enyl]-1H-1,2,4-triazol-3-amine
CID 14767757
octacos-21-en-10-ol
CID 163011476
5-butyl-3-(4-fluorophenyl)-1H-1,2,4-triazole
CID 22627058
(Z,8R)-1-(5-nitro-1,3-benzoxazol-2-yl)heptadec-11-en-8-ol
CID 25187213
octadec-4-ene-1,8-diol
CID 123554473
(E)-hentetracont-36-en-5-ol
CID 87492179
(Z)-4-hydroxyoctadec-9-enal
CID 173341795
5-(5-butyl-1H-1,2,4-triazol-3-yl)-3-(4-fluorophenyl)-1H-indazole
CID 21092522
2-ethyl-5-[(Z)-octadec-9-enyl]-1H-imidazole
CID 175074966

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(Z,8R)-8-hydroxyheptadec-11-enyl]-1H-1,2,4-triazol-3-yl]benzene-1,2-diol?
The IUPAC name of 4-[5-[(Z,8R)-8-hydroxyheptadec-11-enyl]-1H-1,2,4-triazol-3-yl]benzene-1,2-diol (CID 135953359) is 4-[5-[(Z,8R)-8-hydroxyheptadec-11-enyl]-1H-1,2,4-triazol-3-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[5-[(Z,8R)-8-hydroxyheptadec-11-enyl]-1H-1,2,4-triazol-3-yl]benzene-1,2-diol?
The canonical SMILES for 4-[5-[(Z,8R)-8-hydroxyheptadec-11-enyl]-1H-1,2,4-triazol-3-yl]benzene-1,2-diol is CCCCC/C=C\CC[C@H](O)CCCCCCCc1nc(-c2ccc(O)c(O)c2)n[nH]1.
What is the InChIKey of 4-[5-[(Z,8R)-8-hydroxyheptadec-11-enyl]-1H-1,2,4-triazol-3-yl]benzene-1,2-diol?
The InChIKey is LFMVQOXVYYQCJW-LHFJYWTJSA-N. The full InChI is InChI=1S/C25H39N3O3/c1-2-3-4-5-6-8-11-14-21(29)15-12-9-7-10-13-16-24-26-25(28-27-24)20-17-18-22(30)23(31)19-20/h6,8,17-19,21,29-31H,2-5,7,9-16H2,1H3,(H,26,27,28)/b8-6-/t21-/m0/s1.
What are the key properties of 4-[5-[(Z,8R)-8-hydroxyheptadec-11-enyl]-1H-1,2,4-triazol-3-yl]benzene-1,2-diol?
4-[5-[(Z,8R)-8-hydroxyheptadec-11-enyl]-1H-1,2,4-triazol-3-yl]benzene-1,2-diol has a molecular weight of 429.61 g/mol, XLogP of 6.04, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(Z,8R)-8-hydroxyheptadec-11-enyl]-1H-1,2,4-triazol-3-yl]benzene-1,2-diol is sourced from PubChem (CID 135953359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).