3-(4-aminophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one

C9H10N4OS — CID 62896021

IUPAC3-(4-aminophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(Sc2ccc(N)cc2)n[nH]c1=O
InChIInChI=1S/C9H10N4OS/c1-13-8(14)11-12-9(13)15-7-4-2-6(10)3-5-7/h2-5H,10H2,1H3,(H,11,14)
InChIKeyTWYYULJZXPUUSJ-UHFFFAOYSA-N
MW222.27 g/mol
LogP0.84
Rot. Bonds2

About 3-(4-aminophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one

3-(4-aminophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 62896021) has the molecular formula C9H10N4OS and a molecular weight of 222.27 g/mol. Its IUPAC name is 3-(4-aminophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(4-aminophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID62896021
Molecular FormulaC9H10N4OS
Molecular Weight222.27 g/mol
Exact Mass222.06
IUPAC Name3-(4-aminophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(Sc2ccc(N)cc2)n[nH]c1=O
InChIInChI=1S/C9H10N4OS/c1-13-8(14)11-12-9(13)15-7-4-2-6(10)3-5-7/h2-5H,10H2,1H3,(H,11,14)
InChIKeyTWYYULJZXPUUSJ-UHFFFAOYSA-N
XLogP0.84
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-[4-(methylaminomethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 63808271
3-[4-[(1R)-1-hydroxypropyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 114066455
5-amino-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 55129607
3-(4-aminopyrimidin-2-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 116798261
3-(2-amino-6-chlorophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 62896204
3-(5-aminoquinolin-6-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 62898059
3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 80892466
5-amino-3-chloro-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 107198695
3-(2-amino-4-methylsulfonylphenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 55129605
4-amino-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide
CID 82899801
3-(6-amino-2-ethylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 80937504
5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzoic acid
CID 60702191

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(4-aminophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (CID 62896021) is 3-(4-aminophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(4-aminophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(4-aminophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is Cn1c(Sc2ccc(N)cc2)n[nH]c1=O.
What is the InChIKey of 3-(4-aminophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is TWYYULJZXPUUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4OS/c1-13-8(14)11-12-9(13)15-7-4-2-6(10)3-5-7/h2-5H,10H2,1H3,(H,11,14).
What are the key properties of 3-(4-aminophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
3-(4-aminophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 222.27 g/mol, XLogP of 0.84, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62896021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).