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

C21H17ClN4O5S — CID 141412273

IUPAC2-[[5-(3-chlorophenyl)-4-[(2,3-dihydroxyphenyl)methylamino]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-hydroxypyran-4-one
SMILESO=c1cc(CSc2nnc(-c3cccc(Cl)c3)n2NCc2cccc(O)c2O)occ1O
InChIInChI=1S/C21H17ClN4O5S/c22-14-5-1-3-12(7-14)20-24-25-21(32-11-15-8-17(28)18(29)10-31-15)26(20)23-9-13-4-2-6-16(27)19(13)30/h1-8,10,23,27,29-30H,9,11H2
InChIKeyVELSSCBSRJUABV-UHFFFAOYSA-N
MW472.91 g/mol
LogP3.70
Rot. Bonds7

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

2-[[5-(3-chlorophenyl)-4-[(2,3-dihydroxyphenyl)methylamino]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-hydroxypyran-4-one (PubChem CID 141412273) has the molecular formula C21H17ClN4O5S and a molecular weight of 472.91 g/mol. Its IUPAC name is 2-[[5-(3-chlorophenyl)-4-[(2,3-dihydroxyphenyl)methylamino]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-hydroxypyran-4-one.

Molecular Properties

Compound Name2-[[5-(3-chlorophenyl)-4-[(2,3-dihydroxyphenyl)methylamino]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-hydroxypyran-4-one
PubChem CID141412273
Molecular FormulaC21H17ClN4O5S
Molecular Weight472.91 g/mol
Exact Mass472.06
IUPAC Name2-[[5-(3-chlorophenyl)-4-[(2,3-dihydroxyphenyl)methylamino]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-hydroxypyran-4-one
SMILESO=c1cc(CSc2nnc(-c3cccc(Cl)c3)n2NCc2cccc(O)c2O)occ1O
InChIInChI=1S/C21H17ClN4O5S/c22-14-5-1-3-12(7-14)20-24-25-21(32-11-15-8-17(28)18(29)10-31-15)26(20)23-9-13-4-2-6-16(27)19(13)30/h1-8,10,23,27,29-30H,9,11H2
InChIKeyVELSSCBSRJUABV-UHFFFAOYSA-N
XLogP3.70
TPSA133.64 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.91
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-hydroxypyran-4-one
CID 141333821
5-hydroxy-2-[[4-[(3-hydroxyphenyl)methylamino]-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyran-4-one
CID 141412265
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
4-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 7951794
2-[3-(carboxymethylsulfanyl)-5-(3-chlorophenyl)-1,2,4-triazol-4-yl]acetic acid
CID 56694766
5-hydroxy-2-[(2-methylfuran-3-yl)sulfanylmethyl]pyran-4-one
CID 86799291
2-[[5-(3-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 19728613
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
CID 2590885
3-cyclopropyl-2-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]quinazolin-4-one
CID 162671537
3-(3-chlorophenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine
CID 663129
2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 30136711

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-chlorophenyl)-4-[(2,3-dihydroxyphenyl)methylamino]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-hydroxypyran-4-one?
The IUPAC name of 2-[[5-(3-chlorophenyl)-4-[(2,3-dihydroxyphenyl)methylamino]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-hydroxypyran-4-one (CID 141412273) is 2-[[5-(3-chlorophenyl)-4-[(2,3-dihydroxyphenyl)methylamino]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-hydroxypyran-4-one.
What is the SMILES notation for 2-[[5-(3-chlorophenyl)-4-[(2,3-dihydroxyphenyl)methylamino]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-hydroxypyran-4-one?
The canonical SMILES for 2-[[5-(3-chlorophenyl)-4-[(2,3-dihydroxyphenyl)methylamino]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-hydroxypyran-4-one is O=c1cc(CSc2nnc(-c3cccc(Cl)c3)n2NCc2cccc(O)c2O)occ1O.
What is the InChIKey of 2-[[5-(3-chlorophenyl)-4-[(2,3-dihydroxyphenyl)methylamino]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-hydroxypyran-4-one?
The InChIKey is VELSSCBSRJUABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O5S/c22-14-5-1-3-12(7-14)20-24-25-21(32-11-15-8-17(28)18(29)10-31-15)26(20)23-9-13-4-2-6-16(27)19(13)30/h1-8,10,23,27,29-30H,9,11H2.
What are the key properties of 2-[[5-(3-chlorophenyl)-4-[(2,3-dihydroxyphenyl)methylamino]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-hydroxypyran-4-one?
2-[[5-(3-chlorophenyl)-4-[(2,3-dihydroxyphenyl)methylamino]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-hydroxypyran-4-one has a molecular weight of 472.91 g/mol, XLogP of 3.70, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-chlorophenyl)-4-[(2,3-dihydroxyphenyl)methylamino]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-hydroxypyran-4-one is sourced from PubChem (CID 141412273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).