4-(5-dec-9-enyl-1H-1,2,4-triazol-3-yl)benzene-1,2-diol

C18H25N3O2 — CID 135953356

IUPAC4-(5-dec-9-enyl-1H-1,2,4-triazol-3-yl)benzene-1,2-diol
SMILESC=CCCCCCCCCc1nc(-c2ccc(O)c(O)c2)n[nH]1
InChIInChI=1S/C18H25N3O2/c1-2-3-4-5-6-7-8-9-10-17-19-18(21-20-17)14-11-12-15(22)16(23)13-14/h2,11-13,22-23H,1,3-10H2,(H,19,20,21)
InChIKeyCEBLXSWDPWJKKB-UHFFFAOYSA-N
MW315.42 g/mol
LogP4.34
Rot. Bonds10

About 4-(5-dec-9-enyl-1H-1,2,4-triazol-3-yl)benzene-1,2-diol

4-(5-dec-9-enyl-1H-1,2,4-triazol-3-yl)benzene-1,2-diol (PubChem CID 135953356) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 4-(5-dec-9-enyl-1H-1,2,4-triazol-3-yl)benzene-1,2-diol.

Molecular Properties

Compound Name4-(5-dec-9-enyl-1H-1,2,4-triazol-3-yl)benzene-1,2-diol
PubChem CID135953356
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name4-(5-dec-9-enyl-1H-1,2,4-triazol-3-yl)benzene-1,2-diol
SMILESC=CCCCCCCCCc1nc(-c2ccc(O)c(O)c2)n[nH]1
InChIInChI=1S/C18H25N3O2/c1-2-3-4-5-6-7-8-9-10-17-19-18(21-20-17)14-11-12-15(22)16(23)13-14/h2,11-13,22-23H,1,3-10H2,(H,19,20,21)
InChIKeyCEBLXSWDPWJKKB-UHFFFAOYSA-N
XLogP4.34
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 54.34
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'}

Analyze 4-(5-dec-9-enyl-1H-1,2,4-triazol-3-yl)benzene-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 2768020
CID 2768020
CID 135425051
CID 135425051
CID 46949022
CID 46949022
CID 135629271
CID 135629271
CID 136494181
CID 136494181
CID 20114102
CID 20114102
CID 135953355
CID 135953355
CID 135953357
CID 135953357
CID 145950415
CID 145950415
CID 145952249
CID 145952249
CID 145955287
CID 145955287
CID 145956927
CID 145956927

Frequently Asked Questions

What is the IUPAC name of 4-(5-dec-9-enyl-1H-1,2,4-triazol-3-yl)benzene-1,2-diol?
The IUPAC name of 4-(5-dec-9-enyl-1H-1,2,4-triazol-3-yl)benzene-1,2-diol (CID 135953356) is 4-(5-dec-9-enyl-1H-1,2,4-triazol-3-yl)benzene-1,2-diol.
What is the SMILES notation for 4-(5-dec-9-enyl-1H-1,2,4-triazol-3-yl)benzene-1,2-diol?
The canonical SMILES for 4-(5-dec-9-enyl-1H-1,2,4-triazol-3-yl)benzene-1,2-diol is C=CCCCCCCCCc1nc(-c2ccc(O)c(O)c2)n[nH]1.
What is the InChIKey of 4-(5-dec-9-enyl-1H-1,2,4-triazol-3-yl)benzene-1,2-diol?
The InChIKey is CEBLXSWDPWJKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-2-3-4-5-6-7-8-9-10-17-19-18(21-20-17)14-11-12-15(22)16(23)13-14/h2,11-13,22-23H,1,3-10H2,(H,19,20,21).
What are the key properties of 4-(5-dec-9-enyl-1H-1,2,4-triazol-3-yl)benzene-1,2-diol?
4-(5-dec-9-enyl-1H-1,2,4-triazol-3-yl)benzene-1,2-diol has a molecular weight of 315.42 g/mol, XLogP of 4.34, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-dec-9-enyl-1H-1,2,4-triazol-3-yl)benzene-1,2-diol is sourced from PubChem (CID 135953356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).