3-[(5-amino-2-hydroxyphenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one

C11H14N4O2S — CID 62883901

IUPAC3-[(5-amino-2-hydroxyphenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SCc2cc(N)ccc2O)n[nH]c1=O
InChIInChI=1S/C11H14N4O2S/c1-2-15-10(17)13-14-11(15)18-6-7-5-8(12)3-4-9(7)16/h3-5,16H,2,6,12H2,1H3,(H,13,17)
InChIKeyDSGCJPJLRMMOSV-UHFFFAOYSA-N
MW266.33 g/mol
LogP1.17
Rot. Bonds4

About 3-[(5-amino-2-hydroxyphenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one

3-[(5-amino-2-hydroxyphenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 62883901) has the molecular formula C11H14N4O2S and a molecular weight of 266.33 g/mol. Its IUPAC name is 3-[(5-amino-2-hydroxyphenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(5-amino-2-hydroxyphenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID62883901
Molecular FormulaC11H14N4O2S
Molecular Weight266.33 g/mol
Exact Mass266.08
IUPAC Name3-[(5-amino-2-hydroxyphenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SCc2cc(N)ccc2O)n[nH]c1=O
InChIInChI=1S/C11H14N4O2S/c1-2-15-10(17)13-14-11(15)18-6-7-5-8(12)3-4-9(7)16/h3-5,16H,2,6,12H2,1H3,(H,13,17)
InChIKeyDSGCJPJLRMMOSV-UHFFFAOYSA-N
XLogP1.17
TPSA96.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

3-[(3-amino-4-hydroxyphenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 55129328
3-[(2-amino-4-chlorophenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 62884597
3-[(4-amino-2-chlorophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 55129091
4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methylfuran-2-carbohydrazide
CID 63582745
3-[(5-acetyl-2-hydroxyphenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 62898822
3-[[5-(aminomethyl)furan-2-yl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 113372569
3-[4-amino-2-(difluoromethyl)phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 63734138
4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-fluorobenzonitrile
CID 60704214
4-amino-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenol
CID 63537768
methyl 5-amino-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate
CID 62883964
3-[(5-amino-1,3,4-thiadiazol-2-yl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 80614366
3-[2-(2-aminophenyl)-2-hydroxyethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 62884595

Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-2-hydroxyphenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(5-amino-2-hydroxyphenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one (CID 62883901) is 3-[(5-amino-2-hydroxyphenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(5-amino-2-hydroxyphenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(5-amino-2-hydroxyphenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(SCc2cc(N)ccc2O)n[nH]c1=O.
What is the InChIKey of 3-[(5-amino-2-hydroxyphenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is DSGCJPJLRMMOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2S/c1-2-15-10(17)13-14-11(15)18-6-7-5-8(12)3-4-9(7)16/h3-5,16H,2,6,12H2,1H3,(H,13,17).
What are the key properties of 3-[(5-amino-2-hydroxyphenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
3-[(5-amino-2-hydroxyphenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 266.33 g/mol, XLogP of 1.17, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-2-hydroxyphenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62883901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).