5-methylsulfanyl-2-phenyl-4H-1,2,4-triazol-3-one

C9H9N3OS — CID 137222124

IUPAC5-methylsulfanyl-2-phenyl-4H-1,2,4-triazol-3-one
SMILESCSc1nn(-c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C9H9N3OS/c1-14-8-10-9(13)12(11-8)7-5-3-2-4-6-7/h2-6H,1H3,(H,10,11,13)
InChIKeyQUNIEGQMIUZSPU-UHFFFAOYSA-N
MW207.26 g/mol
LogP1.28
Rot. Bonds2

About 5-methylsulfanyl-2-phenyl-4H-1,2,4-triazol-3-one

5-methylsulfanyl-2-phenyl-4H-1,2,4-triazol-3-one (PubChem CID 137222124) has the molecular formula C9H9N3OS and a molecular weight of 207.26 g/mol. Its IUPAC name is 5-methylsulfanyl-2-phenyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-methylsulfanyl-2-phenyl-4H-1,2,4-triazol-3-one
PubChem CID137222124
Molecular FormulaC9H9N3OS
Molecular Weight207.26 g/mol
Exact Mass207.05
IUPAC Name5-methylsulfanyl-2-phenyl-4H-1,2,4-triazol-3-one
SMILESCSc1nn(-c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C9H9N3OS/c1-14-8-10-9(13)12(11-8)7-5-3-2-4-6-7/h2-6H,1H3,(H,10,11,13)
InChIKeyQUNIEGQMIUZSPU-UHFFFAOYSA-N
XLogP1.28
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.26
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Triazole, 4a
CID 23244012
5-(isopropylthio)-4-phenyl-4H-1,2,4-triazol-3-ol
CID 2743358
Triazole, 4b
CID 25196159
1-Phenyl-3-(5-sulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 10658473
2-(2-fluorophenyl)-1,2-dihydro-5-methyl-3H-1,2,4-Triazol-3-one
CID 135491007
2-(4-fluorophenyl)-5-methyl-4H-1,2,4-triazol-3-one
CID 135578187
5,5-Dimethyl-2-phenyl-1,2,4-triazolidin-3-one
CID 2731669
3-Methyl-1-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 135537621
3-amino-1-methyl-4-phenyl-1H-1,2,4-triazol-5(4H)-one
CID 79006248
1-(4-Aminophenyl)-3-methyl-4,5-dihydro-1h-1,2,4-triazol-5-one
CID 137965692
3-Methyl-5-oxo-1-phenyl-1,5-dihydro-4 h-1,2,4-triazole-4-carbothioamide
CID 129876117
2-phenyl-5-propyl-4H-1,2,4-triazol-3-one
CID 135482651

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-2-phenyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-methylsulfanyl-2-phenyl-4H-1,2,4-triazol-3-one (CID 137222124) is 5-methylsulfanyl-2-phenyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-methylsulfanyl-2-phenyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-methylsulfanyl-2-phenyl-4H-1,2,4-triazol-3-one is CSc1nn(-c2ccccc2)c(=O)[nH]1.
What is the InChIKey of 5-methylsulfanyl-2-phenyl-4H-1,2,4-triazol-3-one?
The InChIKey is QUNIEGQMIUZSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3OS/c1-14-8-10-9(13)12(11-8)7-5-3-2-4-6-7/h2-6H,1H3,(H,10,11,13).
What are the key properties of 5-methylsulfanyl-2-phenyl-4H-1,2,4-triazol-3-one?
5-methylsulfanyl-2-phenyl-4H-1,2,4-triazol-3-one has a molecular weight of 207.26 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-2-phenyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 137222124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).