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

C17H17N3O2S — CID 25031060

IUPAC4-[5-(2-ethyl-6-methylphenyl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol
SMILESCCc1cccc(C)c1-c1c(S)nnn1-c1ccc(O)cc1O
InChIInChI=1S/C17H17N3O2S/c1-3-11-6-4-5-10(2)15(11)16-17(23)18-19-20(16)13-8-7-12(21)9-14(13)22/h4-9,21-23H,3H2,1-2H3
InChIKeyPFGBGZNNIUXLHX-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.51
Rot. Bonds3

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

4-[5-(2-ethyl-6-methylphenyl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol (PubChem CID 25031060) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 4-[5-(2-ethyl-6-methylphenyl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[5-(2-ethyl-6-methylphenyl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol
PubChem CID25031060
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name4-[5-(2-ethyl-6-methylphenyl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol
SMILESCCc1cccc(C)c1-c1c(S)nnn1-c1ccc(O)cc1O
InChIInChI=1S/C17H17N3O2S/c1-3-11-6-4-5-10(2)15(11)16-17(23)18-19-20(16)13-8-7-12(21)9-14(13)22/h4-9,21-23H,3H2,1-2H3
InChIKeyPFGBGZNNIUXLHX-UHFFFAOYSA-N
XLogP3.51
TPSA71.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.51
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-ethyl-6-methylphenyl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol?
The IUPAC name of 4-[5-(2-ethyl-6-methylphenyl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol (CID 25031060) is 4-[5-(2-ethyl-6-methylphenyl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol.
What is the SMILES notation for 4-[5-(2-ethyl-6-methylphenyl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol?
The canonical SMILES for 4-[5-(2-ethyl-6-methylphenyl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol is CCc1cccc(C)c1-c1c(S)nnn1-c1ccc(O)cc1O.
What is the InChIKey of 4-[5-(2-ethyl-6-methylphenyl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol?
The InChIKey is PFGBGZNNIUXLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-3-11-6-4-5-10(2)15(11)16-17(23)18-19-20(16)13-8-7-12(21)9-14(13)22/h4-9,21-23H,3H2,1-2H3.
What are the key properties of 4-[5-(2-ethyl-6-methylphenyl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol?
4-[5-(2-ethyl-6-methylphenyl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol has a molecular weight of 327.41 g/mol, XLogP of 3.51, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-ethyl-6-methylphenyl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol is sourced from PubChem (CID 25031060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).