4-[5-[1-(2-methoxyethoxy)indol-4-yl]-4-sulfanyltriazol-1-yl]benzene-1,3-diol

C19H18N4O4S — CID 25031876

IUPAC4-[5-[1-(2-methoxyethoxy)indol-4-yl]-4-sulfanyltriazol-1-yl]benzene-1,3-diol
SMILESCOCCOn1ccc2c(-c3c(S)nnn3-c3ccc(O)cc3O)cccc21
InChIInChI=1S/C19H18N4O4S/c1-26-9-10-27-22-8-7-13-14(3-2-4-15(13)22)18-19(28)20-21-23(18)16-6-5-12(24)11-17(16)25/h2-8,11,24-25,28H,9-10H2,1H3
InChIKeyKGBBGIKBWYHOML-UHFFFAOYSA-N
MW398.44 g/mol
LogP2.66
Rot. Bonds6

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

4-[5-[1-(2-methoxyethoxy)indol-4-yl]-4-sulfanyltriazol-1-yl]benzene-1,3-diol (PubChem CID 25031876) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is 4-[5-[1-(2-methoxyethoxy)indol-4-yl]-4-sulfanyltriazol-1-yl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[5-[1-(2-methoxyethoxy)indol-4-yl]-4-sulfanyltriazol-1-yl]benzene-1,3-diol
PubChem CID25031876
Molecular FormulaC19H18N4O4S
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC Name4-[5-[1-(2-methoxyethoxy)indol-4-yl]-4-sulfanyltriazol-1-yl]benzene-1,3-diol
SMILESCOCCOn1ccc2c(-c3c(S)nnn3-c3ccc(O)cc3O)cccc21
InChIInChI=1S/C19H18N4O4S/c1-26-9-10-27-22-8-7-13-14(3-2-4-15(13)22)18-19(28)20-21-23(18)16-6-5-12(24)11-17(16)25/h2-8,11,24-25,28H,9-10H2,1H3
InChIKeyKGBBGIKBWYHOML-UHFFFAOYSA-N
XLogP2.66
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[1-(2-methoxyethoxy)indol-4-yl]-4-sulfanyltriazol-1-yl]benzene-1,3-diol?
The IUPAC name of 4-[5-[1-(2-methoxyethoxy)indol-4-yl]-4-sulfanyltriazol-1-yl]benzene-1,3-diol (CID 25031876) is 4-[5-[1-(2-methoxyethoxy)indol-4-yl]-4-sulfanyltriazol-1-yl]benzene-1,3-diol.
What is the SMILES notation for 4-[5-[1-(2-methoxyethoxy)indol-4-yl]-4-sulfanyltriazol-1-yl]benzene-1,3-diol?
The canonical SMILES for 4-[5-[1-(2-methoxyethoxy)indol-4-yl]-4-sulfanyltriazol-1-yl]benzene-1,3-diol is COCCOn1ccc2c(-c3c(S)nnn3-c3ccc(O)cc3O)cccc21.
What is the InChIKey of 4-[5-[1-(2-methoxyethoxy)indol-4-yl]-4-sulfanyltriazol-1-yl]benzene-1,3-diol?
The InChIKey is KGBBGIKBWYHOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S/c1-26-9-10-27-22-8-7-13-14(3-2-4-15(13)22)18-19(28)20-21-23(18)16-6-5-12(24)11-17(16)25/h2-8,11,24-25,28H,9-10H2,1H3.
What are the key properties of 4-[5-[1-(2-methoxyethoxy)indol-4-yl]-4-sulfanyltriazol-1-yl]benzene-1,3-diol?
4-[5-[1-(2-methoxyethoxy)indol-4-yl]-4-sulfanyltriazol-1-yl]benzene-1,3-diol has a molecular weight of 398.44 g/mol, XLogP of 2.66, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[1-(2-methoxyethoxy)indol-4-yl]-4-sulfanyltriazol-1-yl]benzene-1,3-diol is sourced from PubChem (CID 25031876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).