4-[4-sulfanyl-5-(5,6,7,8-tetrahydronaphthalen-1-yl)triazol-1-yl]benzene-1,3-diol

C18H17N3O2S — CID 25031145

IUPAC4-[4-sulfanyl-5-(5,6,7,8-tetrahydronaphthalen-1-yl)triazol-1-yl]benzene-1,3-diol
SMILESOc1ccc(-n2nnc(S)c2-c2cccc3c2CCCC3)c(O)c1
InChIInChI=1S/C18H17N3O2S/c22-12-8-9-15(16(23)10-12)21-17(18(24)19-20-21)14-7-3-5-11-4-1-2-6-13(11)14/h3,5,7-10,22-24H,1-2,4,6H2
InChIKeyLLHQBJNAVFDQQI-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.51
Rot. Bonds2

About 4-[4-sulfanyl-5-(5,6,7,8-tetrahydronaphthalen-1-yl)triazol-1-yl]benzene-1,3-diol

4-[4-sulfanyl-5-(5,6,7,8-tetrahydronaphthalen-1-yl)triazol-1-yl]benzene-1,3-diol (PubChem CID 25031145) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is 4-[4-sulfanyl-5-(5,6,7,8-tetrahydronaphthalen-1-yl)triazol-1-yl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[4-sulfanyl-5-(5,6,7,8-tetrahydronaphthalen-1-yl)triazol-1-yl]benzene-1,3-diol
PubChem CID25031145
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name4-[4-sulfanyl-5-(5,6,7,8-tetrahydronaphthalen-1-yl)triazol-1-yl]benzene-1,3-diol
SMILESOc1ccc(-n2nnc(S)c2-c2cccc3c2CCCC3)c(O)c1
InChIInChI=1S/C18H17N3O2S/c22-12-8-9-15(16(23)10-12)21-17(18(24)19-20-21)14-7-3-5-11-4-1-2-6-13(11)14/h3,5,7-10,22-24H,1-2,4,6H2
InChIKeyLLHQBJNAVFDQQI-UHFFFAOYSA-N
XLogP3.51
TPSA71.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
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-[4-sulfanyl-5-(5,6,7,8-tetrahydronaphthalen-1-yl)triazol-1-yl]benzene-1,3-diol?
The IUPAC name of 4-[4-sulfanyl-5-(5,6,7,8-tetrahydronaphthalen-1-yl)triazol-1-yl]benzene-1,3-diol (CID 25031145) is 4-[4-sulfanyl-5-(5,6,7,8-tetrahydronaphthalen-1-yl)triazol-1-yl]benzene-1,3-diol.
What is the SMILES notation for 4-[4-sulfanyl-5-(5,6,7,8-tetrahydronaphthalen-1-yl)triazol-1-yl]benzene-1,3-diol?
The canonical SMILES for 4-[4-sulfanyl-5-(5,6,7,8-tetrahydronaphthalen-1-yl)triazol-1-yl]benzene-1,3-diol is Oc1ccc(-n2nnc(S)c2-c2cccc3c2CCCC3)c(O)c1.
What is the InChIKey of 4-[4-sulfanyl-5-(5,6,7,8-tetrahydronaphthalen-1-yl)triazol-1-yl]benzene-1,3-diol?
The InChIKey is LLHQBJNAVFDQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c22-12-8-9-15(16(23)10-12)21-17(18(24)19-20-21)14-7-3-5-11-4-1-2-6-13(11)14/h3,5,7-10,22-24H,1-2,4,6H2.
What are the key properties of 4-[4-sulfanyl-5-(5,6,7,8-tetrahydronaphthalen-1-yl)triazol-1-yl]benzene-1,3-diol?
4-[4-sulfanyl-5-(5,6,7,8-tetrahydronaphthalen-1-yl)triazol-1-yl]benzene-1,3-diol has a molecular weight of 339.42 g/mol, XLogP of 3.51, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-sulfanyl-5-(5,6,7,8-tetrahydronaphthalen-1-yl)triazol-1-yl]benzene-1,3-diol is sourced from PubChem (CID 25031145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).