5-hydroxy-2-[[4-[(3-hydroxyphenyl)methylamino]-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyran-4-one

C22H20N4O4S — CID 141412265

IUPAC5-hydroxy-2-[[4-[(3-hydroxyphenyl)methylamino]-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyran-4-one
SMILESCc1ccc(-c2nnc(SCc3cc(=O)c(O)co3)n2NCc2cccc(O)c2)cc1
InChIInChI=1S/C22H20N4O4S/c1-14-5-7-16(8-6-14)21-24-25-22(31-13-18-10-19(28)20(29)12-30-18)26(21)23-11-15-3-2-4-17(27)9-15/h2-10,12,23,27,29H,11,13H2,1H3
InChIKeyGUXSJERRFUYREX-UHFFFAOYSA-N
MW436.49 g/mol
LogP3.65
Rot. Bonds7

About 5-hydroxy-2-[[4-[(3-hydroxyphenyl)methylamino]-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyran-4-one

5-hydroxy-2-[[4-[(3-hydroxyphenyl)methylamino]-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyran-4-one (PubChem CID 141412265) has the molecular formula C22H20N4O4S and a molecular weight of 436.49 g/mol. Its IUPAC name is 5-hydroxy-2-[[4-[(3-hydroxyphenyl)methylamino]-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyran-4-one.

Molecular Properties

Compound Name5-hydroxy-2-[[4-[(3-hydroxyphenyl)methylamino]-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyran-4-one
PubChem CID141412265
Molecular FormulaC22H20N4O4S
Molecular Weight436.49 g/mol
Exact Mass436.12
IUPAC Name5-hydroxy-2-[[4-[(3-hydroxyphenyl)methylamino]-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyran-4-one
SMILESCc1ccc(-c2nnc(SCc3cc(=O)c(O)co3)n2NCc2cccc(O)c2)cc1
InChIInChI=1S/C22H20N4O4S/c1-14-5-7-16(8-6-14)21-24-25-22(31-13-18-10-19(28)20(29)12-30-18)26(21)23-11-15-3-2-4-17(27)9-15/h2-10,12,23,27,29H,11,13H2,1H3
InChIKeyGUXSJERRFUYREX-UHFFFAOYSA-N
XLogP3.65
TPSA113.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 5-hydroxy-2-[[4-[(3-hydroxyphenyl)methylamino]-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyran-4-one with MolForge

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Related Compounds

2-[[5-ethyl-4-[(3-hydroxyphenyl)methylamino]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-hydroxypyran-4-one
CID 141412252
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-hydroxypyran-4-one
CID 118704739
2-[[5-(3-chlorophenyl)-4-[(2,3-dihydroxyphenyl)methylamino]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-hydroxypyran-4-one
CID 141412273
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-hydroxypyran-4-one
CID 141333821
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-hydroxypyran-4-one
CID 118704743
5-hydroxy-2-[(2-methylfuran-3-yl)sulfanylmethyl]pyran-4-one
CID 86799291
3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
CID 60529425
5-hydroxy-2-[[5-methyl-4-[(1S,3S)-3-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyran-4-one
CID 97245537
4-[[4-(3-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hydroxybenzamide
CID 42881928
5-[(4-methylphenyl)methoxy]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyran-4-one
CID 16800619
3-cyclopropyl-2-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]quinazolin-4-one
CID 162671537
3-(4-bromophenyl)-2-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]quinazolin-4-one
CID 162668686

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[[4-[(3-hydroxyphenyl)methylamino]-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyran-4-one?
The IUPAC name of 5-hydroxy-2-[[4-[(3-hydroxyphenyl)methylamino]-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyran-4-one (CID 141412265) is 5-hydroxy-2-[[4-[(3-hydroxyphenyl)methylamino]-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyran-4-one.
What is the SMILES notation for 5-hydroxy-2-[[4-[(3-hydroxyphenyl)methylamino]-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyran-4-one?
The canonical SMILES for 5-hydroxy-2-[[4-[(3-hydroxyphenyl)methylamino]-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyran-4-one is Cc1ccc(-c2nnc(SCc3cc(=O)c(O)co3)n2NCc2cccc(O)c2)cc1.
What is the InChIKey of 5-hydroxy-2-[[4-[(3-hydroxyphenyl)methylamino]-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyran-4-one?
The InChIKey is GUXSJERRFUYREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4S/c1-14-5-7-16(8-6-14)21-24-25-22(31-13-18-10-19(28)20(29)12-30-18)26(21)23-11-15-3-2-4-17(27)9-15/h2-10,12,23,27,29H,11,13H2,1H3.
What are the key properties of 5-hydroxy-2-[[4-[(3-hydroxyphenyl)methylamino]-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyran-4-one?
5-hydroxy-2-[[4-[(3-hydroxyphenyl)methylamino]-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyran-4-one has a molecular weight of 436.49 g/mol, XLogP of 3.65, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[[4-[(3-hydroxyphenyl)methylamino]-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyran-4-one is sourced from PubChem (CID 141412265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).