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

C24H15N3O2S — CID 25031147

IUPAC4-(5-pyren-1-yl-4-sulfanyltriazol-1-yl)benzene-1,3-diol
SMILESOc1ccc(-n2nnc(S)c2-c2ccc3ccc4cccc5ccc2c3c45)c(O)c1
InChIInChI=1S/C24H15N3O2S/c28-16-8-11-19(20(29)12-16)27-23(24(30)25-26-27)18-10-7-15-5-4-13-2-1-3-14-6-9-17(18)22(15)21(13)14/h1-12,28-30H
InChIKeyDLBQZAZKTSKVFJ-UHFFFAOYSA-N
MW409.47 g/mol
LogP5.53
Rot. Bonds2

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

4-(5-pyren-1-yl-4-sulfanyltriazol-1-yl)benzene-1,3-diol (PubChem CID 25031147) has the molecular formula C24H15N3O2S and a molecular weight of 409.47 g/mol. Its IUPAC name is 4-(5-pyren-1-yl-4-sulfanyltriazol-1-yl)benzene-1,3-diol.

Molecular Properties

Compound Name4-(5-pyren-1-yl-4-sulfanyltriazol-1-yl)benzene-1,3-diol
PubChem CID25031147
Molecular FormulaC24H15N3O2S
Molecular Weight409.47 g/mol
Exact Mass409.09
IUPAC Name4-(5-pyren-1-yl-4-sulfanyltriazol-1-yl)benzene-1,3-diol
SMILESOc1ccc(-n2nnc(S)c2-c2ccc3ccc4cccc5ccc2c3c45)c(O)c1
InChIInChI=1S/C24H15N3O2S/c28-16-8-11-19(20(29)12-16)27-23(24(30)25-26-27)18-10-7-15-5-4-13-2-1-3-14-6-9-17(18)22(15)21(13)14/h1-12,28-30H
InChIKeyDLBQZAZKTSKVFJ-UHFFFAOYSA-N
XLogP5.53
TPSA71.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.47
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', '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-pyren-1-yl-4-sulfanyltriazol-1-yl)benzene-1,3-diol?
The IUPAC name of 4-(5-pyren-1-yl-4-sulfanyltriazol-1-yl)benzene-1,3-diol (CID 25031147) is 4-(5-pyren-1-yl-4-sulfanyltriazol-1-yl)benzene-1,3-diol.
What is the SMILES notation for 4-(5-pyren-1-yl-4-sulfanyltriazol-1-yl)benzene-1,3-diol?
The canonical SMILES for 4-(5-pyren-1-yl-4-sulfanyltriazol-1-yl)benzene-1,3-diol is Oc1ccc(-n2nnc(S)c2-c2ccc3ccc4cccc5ccc2c3c45)c(O)c1.
What is the InChIKey of 4-(5-pyren-1-yl-4-sulfanyltriazol-1-yl)benzene-1,3-diol?
The InChIKey is DLBQZAZKTSKVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15N3O2S/c28-16-8-11-19(20(29)12-16)27-23(24(30)25-26-27)18-10-7-15-5-4-13-2-1-3-14-6-9-17(18)22(15)21(13)14/h1-12,28-30H.
What are the key properties of 4-(5-pyren-1-yl-4-sulfanyltriazol-1-yl)benzene-1,3-diol?
4-(5-pyren-1-yl-4-sulfanyltriazol-1-yl)benzene-1,3-diol has a molecular weight of 409.47 g/mol, XLogP of 5.53, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-pyren-1-yl-4-sulfanyltriazol-1-yl)benzene-1,3-diol is sourced from PubChem (CID 25031147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).