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

C17H18N4O4S — CID 141412252

IUPAC2-[[5-ethyl-4-[(3-hydroxyphenyl)methylamino]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-hydroxypyran-4-one
SMILESCCc1nnc(SCc2cc(=O)c(O)co2)n1NCc1cccc(O)c1
InChIInChI=1S/C17H18N4O4S/c1-2-16-19-20-17(26-10-13-7-14(23)15(24)9-25-13)21(16)18-8-11-4-3-5-12(22)6-11/h3-7,9,18,22,24H,2,8,10H2,1H3
InChIKeyFIJKJZLVFVCYMK-UHFFFAOYSA-N
MW374.42 g/mol
LogP2.24
Rot. Bonds7

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

2-[[5-ethyl-4-[(3-hydroxyphenyl)methylamino]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-hydroxypyran-4-one (PubChem CID 141412252) has the molecular formula C17H18N4O4S and a molecular weight of 374.42 g/mol. Its IUPAC name is 2-[[5-ethyl-4-[(3-hydroxyphenyl)methylamino]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-hydroxypyran-4-one.

Molecular Properties

Compound Name2-[[5-ethyl-4-[(3-hydroxyphenyl)methylamino]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-hydroxypyran-4-one
PubChem CID141412252
Molecular FormulaC17H18N4O4S
Molecular Weight374.42 g/mol
Exact Mass374.10
IUPAC Name2-[[5-ethyl-4-[(3-hydroxyphenyl)methylamino]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-hydroxypyran-4-one
SMILESCCc1nnc(SCc2cc(=O)c(O)co2)n1NCc1cccc(O)c1
InChIInChI=1S/C17H18N4O4S/c1-2-16-19-20-17(26-10-13-7-14(23)15(24)9-25-13)21(16)18-8-11-4-3-5-12(22)6-11/h3-7,9,18,22,24H,2,8,10H2,1H3
InChIKeyFIJKJZLVFVCYMK-UHFFFAOYSA-N
XLogP2.24
TPSA113.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-hydroxy-2-[[4-[(3-hydroxyphenyl)methylamino]-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyran-4-one
CID 141412265
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-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-hydroxypyran-4-one
CID 118704739
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-hydroxypyran-4-one
CID 141333821
5-hydroxy-2-[(1-methylimidazol-2-yl)sulfanylmethyl]pyran-4-one
CID 42281624
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-hydroxypyran-4-one
CID 118704743
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
5-hydroxy-2-[(2-methylfuran-3-yl)sulfanylmethyl]pyran-4-one
CID 86799291
5-hydroxy-2-[[5-methyl-4-[(1S,3S)-3-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyran-4-one
CID 97245537
CID 123502837
CID 123502837
3-benzylsulfanyl-4,5-diethyl-1,2,4-triazole
CID 28563943

Frequently Asked Questions

What is the IUPAC name of 2-[[5-ethyl-4-[(3-hydroxyphenyl)methylamino]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-hydroxypyran-4-one?
The IUPAC name of 2-[[5-ethyl-4-[(3-hydroxyphenyl)methylamino]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-hydroxypyran-4-one (CID 141412252) is 2-[[5-ethyl-4-[(3-hydroxyphenyl)methylamino]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-hydroxypyran-4-one.
What is the SMILES notation for 2-[[5-ethyl-4-[(3-hydroxyphenyl)methylamino]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-hydroxypyran-4-one?
The canonical SMILES for 2-[[5-ethyl-4-[(3-hydroxyphenyl)methylamino]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-hydroxypyran-4-one is CCc1nnc(SCc2cc(=O)c(O)co2)n1NCc1cccc(O)c1.
What is the InChIKey of 2-[[5-ethyl-4-[(3-hydroxyphenyl)methylamino]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-hydroxypyran-4-one?
The InChIKey is FIJKJZLVFVCYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4S/c1-2-16-19-20-17(26-10-13-7-14(23)15(24)9-25-13)21(16)18-8-11-4-3-5-12(22)6-11/h3-7,9,18,22,24H,2,8,10H2,1H3.
What are the key properties of 2-[[5-ethyl-4-[(3-hydroxyphenyl)methylamino]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-hydroxypyran-4-one?
2-[[5-ethyl-4-[(3-hydroxyphenyl)methylamino]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-hydroxypyran-4-one has a molecular weight of 374.42 g/mol, XLogP of 2.24, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-ethyl-4-[(3-hydroxyphenyl)methylamino]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-hydroxypyran-4-one is sourced from PubChem (CID 141412252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).