4-(5-anthracen-1-yl-4-sulfanyltriazol-1-yl)benzene-1,3-diol

C22H15N3O2S — CID 25031144

IUPAC4-(5-anthracen-1-yl-4-sulfanyltriazol-1-yl)benzene-1,3-diol
SMILESOc1ccc(-n2nnc(S)c2-c2cccc3cc4ccccc4cc23)c(O)c1
InChIInChI=1S/C22H15N3O2S/c26-16-8-9-19(20(27)12-16)25-21(22(28)23-24-25)17-7-3-6-15-10-13-4-1-2-5-14(13)11-18(15)17/h1-12,26-28H
InChIKeyUCSABVSCHAFQBD-UHFFFAOYSA-N
MW385.45 g/mol
LogP4.94
Rot. Bonds2

About 4-(5-anthracen-1-yl-4-sulfanyltriazol-1-yl)benzene-1,3-diol

4-(5-anthracen-1-yl-4-sulfanyltriazol-1-yl)benzene-1,3-diol (PubChem CID 25031144) has the molecular formula C22H15N3O2S and a molecular weight of 385.45 g/mol. Its IUPAC name is 4-(5-anthracen-1-yl-4-sulfanyltriazol-1-yl)benzene-1,3-diol.

Molecular Properties

Compound Name4-(5-anthracen-1-yl-4-sulfanyltriazol-1-yl)benzene-1,3-diol
PubChem CID25031144
Molecular FormulaC22H15N3O2S
Molecular Weight385.45 g/mol
Exact Mass385.09
IUPAC Name4-(5-anthracen-1-yl-4-sulfanyltriazol-1-yl)benzene-1,3-diol
SMILESOc1ccc(-n2nnc(S)c2-c2cccc3cc4ccccc4cc23)c(O)c1
InChIInChI=1S/C22H15N3O2S/c26-16-8-9-19(20(27)12-16)25-21(22(28)23-24-25)17-7-3-6-15-10-13-4-1-2-5-14(13)11-18(15)17/h1-12,26-28H
InChIKeyUCSABVSCHAFQBD-UHFFFAOYSA-N
XLogP4.94
TPSA71.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', '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-anthracen-1-yl-4-sulfanyltriazol-1-yl)benzene-1,3-diol?
The IUPAC name of 4-(5-anthracen-1-yl-4-sulfanyltriazol-1-yl)benzene-1,3-diol (CID 25031144) is 4-(5-anthracen-1-yl-4-sulfanyltriazol-1-yl)benzene-1,3-diol.
What is the SMILES notation for 4-(5-anthracen-1-yl-4-sulfanyltriazol-1-yl)benzene-1,3-diol?
The canonical SMILES for 4-(5-anthracen-1-yl-4-sulfanyltriazol-1-yl)benzene-1,3-diol is Oc1ccc(-n2nnc(S)c2-c2cccc3cc4ccccc4cc23)c(O)c1.
What is the InChIKey of 4-(5-anthracen-1-yl-4-sulfanyltriazol-1-yl)benzene-1,3-diol?
The InChIKey is UCSABVSCHAFQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O2S/c26-16-8-9-19(20(27)12-16)25-21(22(28)23-24-25)17-7-3-6-15-10-13-4-1-2-5-14(13)11-18(15)17/h1-12,26-28H.
What are the key properties of 4-(5-anthracen-1-yl-4-sulfanyltriazol-1-yl)benzene-1,3-diol?
4-(5-anthracen-1-yl-4-sulfanyltriazol-1-yl)benzene-1,3-diol has a molecular weight of 385.45 g/mol, XLogP of 4.94, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-anthracen-1-yl-4-sulfanyltriazol-1-yl)benzene-1,3-diol is sourced from PubChem (CID 25031144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).