4-(2,2-dimethoxyethyl)-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione

C13H17N3O3S — CID 11231723

IUPAC4-(2,2-dimethoxyethyl)-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCOC(Cn1c(C(O)c2ccccc2)n[nH]c1=S)OC
InChIInChI=1S/C13H17N3O3S/c1-18-10(19-2)8-16-12(14-15-13(16)20)11(17)9-6-4-3-5-7-9/h3-7,10-11,17H,8H2,1-2H3,(H,15,20)
InChIKeyMWWSKRKIHSKIMU-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.64
Rot. Bonds6

About 4-(2,2-dimethoxyethyl)-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione

4-(2,2-dimethoxyethyl)-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 11231723) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 4-(2,2-dimethoxyethyl)-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2,2-dimethoxyethyl)-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID11231723
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name4-(2,2-dimethoxyethyl)-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCOC(Cn1c(C(O)c2ccccc2)n[nH]c1=S)OC
InChIInChI=1S/C13H17N3O3S/c1-18-10(19-2)8-16-12(14-15-13(16)20)11(17)9-6-4-3-5-7-9/h3-7,10-11,17H,8H2,1-2H3,(H,15,20)
InChIKeyMWWSKRKIHSKIMU-UHFFFAOYSA-N
XLogP1.64
TPSA72.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-[(R)-hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 713131
4-tert-butyl-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 113300346
4-cyclopropyl-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 113300260
(1R)-3,3-dimethoxy-1-phenylpropan-1-ol
CID 11687059
4-(2-phenoxyethyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 55017667
[2-[hydroxy(phenyl)methyl]-3-(methoxymethyl)imidazol-4-yl]-phenylmethanol
CID 13161800
4-(2-ethylphenyl)-3-[(S)-hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-one
CID 95144372
(R)-[1-(2-methoxyethyl)benzimidazol-2-yl]-phenylmethanol
CID 40699008
3-[(1S)-1-(2-phenylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 6933056
4-(2-methylsulfanylpropyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 113466676
(S)-[1-(2-ethoxyethyl)benzimidazol-2-yl]-phenylmethanol
CID 6998450
4-(2-methylpropyl)-3-(phenylsulfanylmethyl)-1H-1,2,4-triazole-5-thione
CID 115391031

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethoxyethyl)-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2,2-dimethoxyethyl)-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione (CID 11231723) is 4-(2,2-dimethoxyethyl)-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2,2-dimethoxyethyl)-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2,2-dimethoxyethyl)-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione is COC(Cn1c(C(O)c2ccccc2)n[nH]c1=S)OC.
What is the InChIKey of 4-(2,2-dimethoxyethyl)-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is MWWSKRKIHSKIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-18-10(19-2)8-16-12(14-15-13(16)20)11(17)9-6-4-3-5-7-9/h3-7,10-11,17H,8H2,1-2H3,(H,15,20).
What are the key properties of 4-(2,2-dimethoxyethyl)-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione?
4-(2,2-dimethoxyethyl)-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 295.36 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethoxyethyl)-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 11231723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).