4-[5-(2,6-diethylphenyl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol

C18H19N3O2S — CID 25031059

IUPAC4-[5-(2,6-diethylphenyl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol
SMILESCCc1cccc(CC)c1-c1c(S)nnn1-c1ccc(O)cc1O
InChIInChI=1S/C18H19N3O2S/c1-3-11-6-5-7-12(4-2)16(11)17-18(24)19-20-21(17)14-9-8-13(22)10-15(14)23/h5-10,22-24H,3-4H2,1-2H3
InChIKeyJTODPTADEPPHBY-UHFFFAOYSA-N
MW341.44 g/mol
LogP3.76
Rot. Bonds4

About 4-[5-(2,6-diethylphenyl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol

4-[5-(2,6-diethylphenyl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol (PubChem CID 25031059) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 4-[5-(2,6-diethylphenyl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[5-(2,6-diethylphenyl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol
PubChem CID25031059
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name4-[5-(2,6-diethylphenyl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol
SMILESCCc1cccc(CC)c1-c1c(S)nnn1-c1ccc(O)cc1O
InChIInChI=1S/C18H19N3O2S/c1-3-11-6-5-7-12(4-2)16(11)17-18(24)19-20-21(17)14-9-8-13(22)10-15(14)23/h5-10,22-24H,3-4H2,1-2H3
InChIKeyJTODPTADEPPHBY-UHFFFAOYSA-N
XLogP3.76
TPSA71.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,6-diethylphenyl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol?
The IUPAC name of 4-[5-(2,6-diethylphenyl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol (CID 25031059) is 4-[5-(2,6-diethylphenyl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol.
What is the SMILES notation for 4-[5-(2,6-diethylphenyl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol?
The canonical SMILES for 4-[5-(2,6-diethylphenyl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol is CCc1cccc(CC)c1-c1c(S)nnn1-c1ccc(O)cc1O.
What is the InChIKey of 4-[5-(2,6-diethylphenyl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol?
The InChIKey is JTODPTADEPPHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-3-11-6-5-7-12(4-2)16(11)17-18(24)19-20-21(17)14-9-8-13(22)10-15(14)23/h5-10,22-24H,3-4H2,1-2H3.
What are the key properties of 4-[5-(2,6-diethylphenyl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol?
4-[5-(2,6-diethylphenyl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol has a molecular weight of 341.44 g/mol, XLogP of 3.76, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,6-diethylphenyl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol is sourced from PubChem (CID 25031059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).