5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(4-iodophenyl)-1,2,4-triazole-3-sulfinate

C17H15IN3O4S- — CID 136611780

IUPAC5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(4-iodophenyl)-1,2,4-triazole-3-sulfinate
SMILESCC(C)c1cc(-c2nnc(S(=O)[O-])n2-c2ccc(I)cc2)c(O)cc1O
InChIInChI=1S/C17H16IN3O4S/c1-9(2)12-7-13(15(23)8-14(12)22)16-19-20-17(26(24)25)21(16)11-5-3-10(18)4-6-11/h3-9,22-23H,1-2H3,(H,24,25)/p-1
InChIKeyDHXWJAQNXKVOKW-UHFFFAOYSA-M
MW484.30 g/mol
LogP3.31
Rot. Bonds4

About 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(4-iodophenyl)-1,2,4-triazole-3-sulfinate

5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(4-iodophenyl)-1,2,4-triazole-3-sulfinate (PubChem CID 136611780) has the molecular formula C17H15IN3O4S- and a molecular weight of 484.30 g/mol. Its IUPAC name is 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(4-iodophenyl)-1,2,4-triazole-3-sulfinate.

Molecular Properties

Compound Name5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(4-iodophenyl)-1,2,4-triazole-3-sulfinate
PubChem CID136611780
Molecular FormulaC17H15IN3O4S-
Molecular Weight484.30 g/mol
Exact Mass483.98
IUPAC Name5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(4-iodophenyl)-1,2,4-triazole-3-sulfinate
SMILESCC(C)c1cc(-c2nnc(S(=O)[O-])n2-c2ccc(I)cc2)c(O)cc1O
InChIInChI=1S/C17H16IN3O4S/c1-9(2)12-7-13(15(23)8-14(12)22)16-19-20-17(26(24)25)21(16)11-5-3-10(18)4-6-11/h3-9,22-23H,1-2H3,(H,24,25)/p-1
InChIKeyDHXWJAQNXKVOKW-UHFFFAOYSA-M
XLogP3.31
TPSA111.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.30
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(4-iodophenyl)-1,2,4-triazole-3-sulfinate?
The IUPAC name of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(4-iodophenyl)-1,2,4-triazole-3-sulfinate (CID 136611780) is 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(4-iodophenyl)-1,2,4-triazole-3-sulfinate.
What is the SMILES notation for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(4-iodophenyl)-1,2,4-triazole-3-sulfinate?
The canonical SMILES for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(4-iodophenyl)-1,2,4-triazole-3-sulfinate is CC(C)c1cc(-c2nnc(S(=O)[O-])n2-c2ccc(I)cc2)c(O)cc1O.
What is the InChIKey of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(4-iodophenyl)-1,2,4-triazole-3-sulfinate?
The InChIKey is DHXWJAQNXKVOKW-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H16IN3O4S/c1-9(2)12-7-13(15(23)8-14(12)22)16-19-20-17(26(24)25)21(16)11-5-3-10(18)4-6-11/h3-9,22-23H,1-2H3,(H,24,25)/p-1.
What are the key properties of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(4-iodophenyl)-1,2,4-triazole-3-sulfinate?
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(4-iodophenyl)-1,2,4-triazole-3-sulfinate has a molecular weight of 484.30 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(4-iodophenyl)-1,2,4-triazole-3-sulfinate is sourced from PubChem (CID 136611780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).