2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-hydroxypyran-4-one

C15H14N4O3S — CID 118704739

IUPAC2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-hydroxypyran-4-one
SMILESCc1ccc(-c2nnc(SCc3cc(=O)c(O)co3)n2N)cc1
InChIInChI=1S/C15H14N4O3S/c1-9-2-4-10(5-3-9)14-17-18-15(19(14)16)23-8-11-6-12(20)13(21)7-22-11/h2-7,21H,8,16H2,1H3
InChIKeyXBHHJTUEEOBGRE-UHFFFAOYSA-N
MW330.37 g/mol
LogP1.92
Rot. Bonds4

About 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-hydroxypyran-4-one

2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-hydroxypyran-4-one (PubChem CID 118704739) has the molecular formula C15H14N4O3S and a molecular weight of 330.37 g/mol. Its IUPAC name is 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-hydroxypyran-4-one.

Molecular Properties

Compound Name2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-hydroxypyran-4-one
PubChem CID118704739
Molecular FormulaC15H14N4O3S
Molecular Weight330.37 g/mol
Exact Mass330.08
IUPAC Name2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-hydroxypyran-4-one
SMILESCc1ccc(-c2nnc(SCc3cc(=O)c(O)co3)n2N)cc1
InChIInChI=1S/C15H14N4O3S/c1-9-2-4-10(5-3-9)14-17-18-15(19(14)16)23-8-11-6-12(20)13(21)7-22-11/h2-7,21H,8,16H2,1H3
InChIKeyXBHHJTUEEOBGRE-UHFFFAOYSA-N
XLogP1.92
TPSA107.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-hydroxypyran-4-one
CID 118704743
5-hydroxy-2-[[4-[(3-hydroxyphenyl)methylamino]-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyran-4-one
CID 141412265
4-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 27349523
4-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
CID 933498
3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 9408316
3-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 33278855
5-hydroxy-2-[(2-methylfuran-3-yl)sulfanylmethyl]pyran-4-one
CID 86799291
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-methylphenyl)acetamide
CID 3517202
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone
CID 2404896
2-[[5-(3-chlorophenyl)-4-[(2,3-dihydroxyphenyl)methylamino]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-hydroxypyran-4-one
CID 141412273
3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
CID 60529425

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-hydroxypyran-4-one?
The IUPAC name of 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-hydroxypyran-4-one (CID 118704739) is 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-hydroxypyran-4-one.
What is the SMILES notation for 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-hydroxypyran-4-one?
The canonical SMILES for 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-hydroxypyran-4-one is Cc1ccc(-c2nnc(SCc3cc(=O)c(O)co3)n2N)cc1.
What is the InChIKey of 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-hydroxypyran-4-one?
The InChIKey is XBHHJTUEEOBGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3S/c1-9-2-4-10(5-3-9)14-17-18-15(19(14)16)23-8-11-6-12(20)13(21)7-22-11/h2-7,21H,8,16H2,1H3.
What are the key properties of 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-hydroxypyran-4-one?
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-hydroxypyran-4-one has a molecular weight of 330.37 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-hydroxypyran-4-one is sourced from PubChem (CID 118704739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).