6-[[4-[(2,4-dihydroxyphenyl)methylamino]-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-hydroxypyran-2-one

C21H18N4O5S — CID 177375947

IUPAC6-[[4-[(2,4-dihydroxyphenyl)methylamino]-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-hydroxypyran-2-one
SMILESO=c1cc(O)cc(CSc2nnc(-c3ccccc3)n2NCc2ccc(O)cc2O)o1
InChIInChI=1S/C21H18N4O5S/c26-15-7-6-14(18(28)9-15)11-22-25-20(13-4-2-1-3-5-13)23-24-21(25)31-12-17-8-16(27)10-19(29)30-17/h1-10,22,26-28H,11-12H2
InChIKeyPWEILXQUJZJURV-UHFFFAOYSA-N
MW438.47 g/mol
LogP3.05
Rot. Bonds7

About 6-[[4-[(2,4-dihydroxyphenyl)methylamino]-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-hydroxypyran-2-one

6-[[4-[(2,4-dihydroxyphenyl)methylamino]-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-hydroxypyran-2-one (PubChem CID 177375947) has the molecular formula C21H18N4O5S and a molecular weight of 438.47 g/mol. Its IUPAC name is 6-[[4-[(2,4-dihydroxyphenyl)methylamino]-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-hydroxypyran-2-one.

Molecular Properties

Compound Name6-[[4-[(2,4-dihydroxyphenyl)methylamino]-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-hydroxypyran-2-one
PubChem CID177375947
Molecular FormulaC21H18N4O5S
Molecular Weight438.47 g/mol
Exact Mass438.10
IUPAC Name6-[[4-[(2,4-dihydroxyphenyl)methylamino]-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-hydroxypyran-2-one
SMILESO=c1cc(O)cc(CSc2nnc(-c3ccccc3)n2NCc2ccc(O)cc2O)o1
InChIInChI=1S/C21H18N4O5S/c26-15-7-6-14(18(28)9-15)11-22-25-20(13-4-2-1-3-5-13)23-24-21(25)31-12-17-8-16(27)10-19(29)30-17/h1-10,22,26-28H,11-12H2
InChIKeyPWEILXQUJZJURV-UHFFFAOYSA-N
XLogP3.05
TPSA133.64 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(2,4-dihydroxyphenyl)methylamino]-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-hydroxypyran-2-one?
The IUPAC name of 6-[[4-[(2,4-dihydroxyphenyl)methylamino]-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-hydroxypyran-2-one (CID 177375947) is 6-[[4-[(2,4-dihydroxyphenyl)methylamino]-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-hydroxypyran-2-one.
What is the SMILES notation for 6-[[4-[(2,4-dihydroxyphenyl)methylamino]-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-hydroxypyran-2-one?
The canonical SMILES for 6-[[4-[(2,4-dihydroxyphenyl)methylamino]-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-hydroxypyran-2-one is O=c1cc(O)cc(CSc2nnc(-c3ccccc3)n2NCc2ccc(O)cc2O)o1.
What is the InChIKey of 6-[[4-[(2,4-dihydroxyphenyl)methylamino]-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-hydroxypyran-2-one?
The InChIKey is PWEILXQUJZJURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O5S/c26-15-7-6-14(18(28)9-15)11-22-25-20(13-4-2-1-3-5-13)23-24-21(25)31-12-17-8-16(27)10-19(29)30-17/h1-10,22,26-28H,11-12H2.
What are the key properties of 6-[[4-[(2,4-dihydroxyphenyl)methylamino]-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-hydroxypyran-2-one?
6-[[4-[(2,4-dihydroxyphenyl)methylamino]-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-hydroxypyran-2-one has a molecular weight of 438.47 g/mol, XLogP of 3.05, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[(2,4-dihydroxyphenyl)methylamino]-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-hydroxypyran-2-one is sourced from PubChem (CID 177375947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).