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

C20H23N3O2S — CID 25031061

IUPAC4-[5-[2,6-di(propan-2-yl)phenyl]-4-sulfanyltriazol-1-yl]benzene-1,3-diol
SMILESCC(C)c1cccc(C(C)C)c1-c1c(S)nnn1-c1ccc(O)cc1O
InChIInChI=1S/C20H23N3O2S/c1-11(2)14-6-5-7-15(12(3)4)18(14)19-20(26)21-22-23(19)16-9-8-13(24)10-17(16)25/h5-12,24-26H,1-4H3
InChIKeyPWPJYZRIWWTTQQ-UHFFFAOYSA-N
MW369.49 g/mol
LogP4.88
Rot. Bonds4

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

4-[5-[2,6-di(propan-2-yl)phenyl]-4-sulfanyltriazol-1-yl]benzene-1,3-diol (PubChem CID 25031061) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 4-[5-[2,6-di(propan-2-yl)phenyl]-4-sulfanyltriazol-1-yl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[5-[2,6-di(propan-2-yl)phenyl]-4-sulfanyltriazol-1-yl]benzene-1,3-diol
PubChem CID25031061
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name4-[5-[2,6-di(propan-2-yl)phenyl]-4-sulfanyltriazol-1-yl]benzene-1,3-diol
SMILESCC(C)c1cccc(C(C)C)c1-c1c(S)nnn1-c1ccc(O)cc1O
InChIInChI=1S/C20H23N3O2S/c1-11(2)14-6-5-7-15(12(3)4)18(14)19-20(26)21-22-23(19)16-9-8-13(24)10-17(16)25/h5-12,24-26H,1-4H3
InChIKeyPWPJYZRIWWTTQQ-UHFFFAOYSA-N
XLogP4.88
TPSA71.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 54.88
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-di(propan-2-yl)phenyl]-4-sulfanyltriazol-1-yl]benzene-1,3-diol?
The IUPAC name of 4-[5-[2,6-di(propan-2-yl)phenyl]-4-sulfanyltriazol-1-yl]benzene-1,3-diol (CID 25031061) is 4-[5-[2,6-di(propan-2-yl)phenyl]-4-sulfanyltriazol-1-yl]benzene-1,3-diol.
What is the SMILES notation for 4-[5-[2,6-di(propan-2-yl)phenyl]-4-sulfanyltriazol-1-yl]benzene-1,3-diol?
The canonical SMILES for 4-[5-[2,6-di(propan-2-yl)phenyl]-4-sulfanyltriazol-1-yl]benzene-1,3-diol is CC(C)c1cccc(C(C)C)c1-c1c(S)nnn1-c1ccc(O)cc1O.
What is the InChIKey of 4-[5-[2,6-di(propan-2-yl)phenyl]-4-sulfanyltriazol-1-yl]benzene-1,3-diol?
The InChIKey is PWPJYZRIWWTTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-11(2)14-6-5-7-15(12(3)4)18(14)19-20(26)21-22-23(19)16-9-8-13(24)10-17(16)25/h5-12,24-26H,1-4H3.
What are the key properties of 4-[5-[2,6-di(propan-2-yl)phenyl]-4-sulfanyltriazol-1-yl]benzene-1,3-diol?
4-[5-[2,6-di(propan-2-yl)phenyl]-4-sulfanyltriazol-1-yl]benzene-1,3-diol has a molecular weight of 369.49 g/mol, XLogP of 4.88, 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-di(propan-2-yl)phenyl]-4-sulfanyltriazol-1-yl]benzene-1,3-diol is sourced from PubChem (CID 25031061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).