4-[5-(5-methoxynaphthalen-1-yl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol

C19H15N3O3S — CID 25031148

IUPAC4-[5-(5-methoxynaphthalen-1-yl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol
SMILESCOc1cccc2c(-c3c(S)nnn3-c3ccc(O)cc3O)cccc12
InChIInChI=1S/C19H15N3O3S/c1-25-17-7-3-4-12-13(17)5-2-6-14(12)18-19(26)20-21-22(18)15-9-8-11(23)10-16(15)24/h2-10,23-24,26H,1H3
InChIKeyGPNWYLMMEXOXCR-UHFFFAOYSA-N
MW365.41 g/mol
LogP3.80
Rot. Bonds3

About 4-[5-(5-methoxynaphthalen-1-yl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol

4-[5-(5-methoxynaphthalen-1-yl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol (PubChem CID 25031148) has the molecular formula C19H15N3O3S and a molecular weight of 365.41 g/mol. Its IUPAC name is 4-[5-(5-methoxynaphthalen-1-yl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[5-(5-methoxynaphthalen-1-yl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol
PubChem CID25031148
Molecular FormulaC19H15N3O3S
Molecular Weight365.41 g/mol
Exact Mass365.08
IUPAC Name4-[5-(5-methoxynaphthalen-1-yl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol
SMILESCOc1cccc2c(-c3c(S)nnn3-c3ccc(O)cc3O)cccc12
InChIInChI=1S/C19H15N3O3S/c1-25-17-7-3-4-12-13(17)5-2-6-14(12)18-19(26)20-21-22(18)15-9-8-11(23)10-16(15)24/h2-10,23-24,26H,1H3
InChIKeyGPNWYLMMEXOXCR-UHFFFAOYSA-N
XLogP3.80
TPSA80.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(5-methoxynaphthalen-1-yl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol?
The IUPAC name of 4-[5-(5-methoxynaphthalen-1-yl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol (CID 25031148) is 4-[5-(5-methoxynaphthalen-1-yl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol.
What is the SMILES notation for 4-[5-(5-methoxynaphthalen-1-yl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol?
The canonical SMILES for 4-[5-(5-methoxynaphthalen-1-yl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol is COc1cccc2c(-c3c(S)nnn3-c3ccc(O)cc3O)cccc12.
What is the InChIKey of 4-[5-(5-methoxynaphthalen-1-yl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol?
The InChIKey is GPNWYLMMEXOXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O3S/c1-25-17-7-3-4-12-13(17)5-2-6-14(12)18-19(26)20-21-22(18)15-9-8-11(23)10-16(15)24/h2-10,23-24,26H,1H3.
What are the key properties of 4-[5-(5-methoxynaphthalen-1-yl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol?
4-[5-(5-methoxynaphthalen-1-yl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol has a molecular weight of 365.41 g/mol, XLogP of 3.80, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(5-methoxynaphthalen-1-yl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol is sourced from PubChem (CID 25031148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).