S-[5-(2-hydroxy-4,5-dimethanidylphenyl)-4-methyl-1,2,4-triazol-3-yl] ethanethioate;yttrium

C13H13N3O2SY-2 — CID 58580154

IUPACS-[5-(2-hydroxy-4,5-dimethanidylphenyl)-4-methyl-1,2,4-triazol-3-yl] ethanethioate;yttrium
SMILES[CH2-]c1cc(O)c(-c2nnc(SC(C)=O)n2C)cc1[CH2-].[Y]
InChIInChI=1S/C13H13N3O2S.Y/c1-7-5-10(11(18)6-8(7)2)12-14-15-13(16(12)4)19-9(3)17;/h5-6,18H,1-2H2,3-4H3;/q-2;
InChIKeyBZUVDWNOIGPQQU-UHFFFAOYSA-N
MW364.24 g/mol
LogP2.19
Rot. Bonds2

About S-[5-(2-hydroxy-4,5-dimethanidylphenyl)-4-methyl-1,2,4-triazol-3-yl] ethanethioate;yttrium

S-[5-(2-hydroxy-4,5-dimethanidylphenyl)-4-methyl-1,2,4-triazol-3-yl] ethanethioate;yttrium (PubChem CID 58580154) has the molecular formula C13H13N3O2SY-2 and a molecular weight of 364.24 g/mol. Its IUPAC name is S-[5-(2-hydroxy-4,5-dimethanidylphenyl)-4-methyl-1,2,4-triazol-3-yl] ethanethioate;yttrium.

Molecular Properties

Compound NameS-[5-(2-hydroxy-4,5-dimethanidylphenyl)-4-methyl-1,2,4-triazol-3-yl] ethanethioate;yttrium
PubChem CID58580154
Molecular FormulaC13H13N3O2SY-2
Molecular Weight364.24 g/mol
Exact Mass363.98
IUPAC NameS-[5-(2-hydroxy-4,5-dimethanidylphenyl)-4-methyl-1,2,4-triazol-3-yl] ethanethioate;yttrium
SMILES[CH2-]c1cc(O)c(-c2nnc(SC(C)=O)n2C)cc1[CH2-].[Y]
InChIInChI=1S/C13H13N3O2S.Y/c1-7-5-10(11(18)6-8(7)2)12-14-15-13(16(12)4)19-9(3)17;/h5-6,18H,1-2H2,3-4H3;/q-2;
InChIKeyBZUVDWNOIGPQQU-UHFFFAOYSA-N
XLogP2.19
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.24
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-[4-Ethyl-5-(3-hydroxy-naphthalen-2-yl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N,N-diisopropyl-acetamide
CID 649430
N,N-diethyl-2-[[4-ethyl-5-(3-oxo-2-naphthalenylidene)-1H-1,2,4-triazol-3-yl]thio]acetamide
CID 645573
3-[4-methyl-3-(methylthio)-1H-1,2,4-triazol-5-ylidene]-2-naphthalenone
CID 651108
3-(6-Methyl-5,6-dihydro[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)-2-naphthol
CID 2974397
3-[5-(Difluoromethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2,4,5,6-tetramethylphenol
CID 59930750
2-[[5-(2-Hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1133959
2-{5-[(mesitylmethyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}phenol
CID 803247
Ethyl 2-[[5-(3-hydroxynaphthalen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 860809
2-[[4-Ethyl-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 1150346
1-{[4-benzyl-5-(3-hydroxy-2-naphthyl)-4H-1,2,4-triazol-3-yl]thio}acetone
CID 1327468
1-[[5-(2-Hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 1435142
3-[(6S)-6-methyl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]naphthalen-2-ol
CID 713889

Frequently Asked Questions

What is the IUPAC name of S-[5-(2-hydroxy-4,5-dimethanidylphenyl)-4-methyl-1,2,4-triazol-3-yl] ethanethioate;yttrium?
The IUPAC name of S-[5-(2-hydroxy-4,5-dimethanidylphenyl)-4-methyl-1,2,4-triazol-3-yl] ethanethioate;yttrium (CID 58580154) is S-[5-(2-hydroxy-4,5-dimethanidylphenyl)-4-methyl-1,2,4-triazol-3-yl] ethanethioate;yttrium.
What is the SMILES notation for S-[5-(2-hydroxy-4,5-dimethanidylphenyl)-4-methyl-1,2,4-triazol-3-yl] ethanethioate;yttrium?
The canonical SMILES for S-[5-(2-hydroxy-4,5-dimethanidylphenyl)-4-methyl-1,2,4-triazol-3-yl] ethanethioate;yttrium is [CH2-]c1cc(O)c(-c2nnc(SC(C)=O)n2C)cc1[CH2-].[Y].
What is the InChIKey of S-[5-(2-hydroxy-4,5-dimethanidylphenyl)-4-methyl-1,2,4-triazol-3-yl] ethanethioate;yttrium?
The InChIKey is BZUVDWNOIGPQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S.Y/c1-7-5-10(11(18)6-8(7)2)12-14-15-13(16(12)4)19-9(3)17;/h5-6,18H,1-2H2,3-4H3;/q-2;.
What are the key properties of S-[5-(2-hydroxy-4,5-dimethanidylphenyl)-4-methyl-1,2,4-triazol-3-yl] ethanethioate;yttrium?
S-[5-(2-hydroxy-4,5-dimethanidylphenyl)-4-methyl-1,2,4-triazol-3-yl] ethanethioate;yttrium has a molecular weight of 364.24 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5-(2-hydroxy-4,5-dimethanidylphenyl)-4-methyl-1,2,4-triazol-3-yl] ethanethioate;yttrium is sourced from PubChem (CID 58580154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).