1-methyl-4-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-one

C9H9N3OS — CID 91733938

IUPAC1-methyl-4-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESCn1[nH]c(=O)n(-c2ccccc2)c1=S
InChIInChI=1S/C9H9N3OS/c1-11-9(14)12(8(13)10-11)7-5-3-2-4-6-7/h2-6H,1H3,(H,10,13)
InChIKeyNGWAJHJNTISDNC-UHFFFAOYSA-N
MW207.26 g/mol
LogP1.23
Rot. Bonds1

About 1-methyl-4-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-one

1-methyl-4-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-one (PubChem CID 91733938) has the molecular formula C9H9N3OS and a molecular weight of 207.26 g/mol. Its IUPAC name is 1-methyl-4-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name1-methyl-4-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-one
PubChem CID91733938
Molecular FormulaC9H9N3OS
Molecular Weight207.26 g/mol
Exact Mass207.05
IUPAC Name1-methyl-4-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESCn1[nH]c(=O)n(-c2ccccc2)c1=S
InChIInChI=1S/C9H9N3OS/c1-11-9(14)12(8(13)10-11)7-5-3-2-4-6-7/h2-6H,1H3,(H,10,13)
InChIKeyNGWAJHJNTISDNC-UHFFFAOYSA-N
XLogP1.23
TPSA42.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.26
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 2736604
4-phenyl-1-propyl-1,2,4-triazolidine-3,5-dione
CID 121221372
1-ethyl-4-phenyl-1,2,4-triazolidine-3,5-dione
CID 70937889
1,3-dimethyl-5-phenyl-1,3,5-triazinane-2,4,6-trione
CID 15555687
4-phenyl-1-propanoyl-1,2,4-triazolidine-3,5-dione
CID 101118935
1-phenyl-7,9-dihydro-3H-purine-2,6,8-trione
CID 70117113
5-chloro-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 14292613
1-ethyl-3-phenyl-2-sulfanylidenequinazolin-4-one
CID 14043337
5,13-diphenyl-4,14-bis(sulfanylidene)-8,10-dithia-3,5,13,15-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),11(16)-triene-6,12-dione
CID 15475068
5-methyl-3,6-diphenyl-1H-pyrimidine-2,4-dione
CID 102443684
5-ethyl-3-phenyl-1H-benzimidazol-2-one
CID 118974801
1-butyl-3-phenyl-4,5-bis(sulfanyl)imidazole-2-thione
CID 169074234

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-one?
The IUPAC name of 1-methyl-4-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-one (CID 91733938) is 1-methyl-4-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-one.
What is the SMILES notation for 1-methyl-4-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-one?
The canonical SMILES for 1-methyl-4-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-one is Cn1[nH]c(=O)n(-c2ccccc2)c1=S.
What is the InChIKey of 1-methyl-4-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-one?
The InChIKey is NGWAJHJNTISDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3OS/c1-11-9(14)12(8(13)10-11)7-5-3-2-4-6-7/h2-6H,1H3,(H,10,13).
What are the key properties of 1-methyl-4-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-one?
1-methyl-4-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-one has a molecular weight of 207.26 g/mol, XLogP of 1.23, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-one is sourced from PubChem (CID 91733938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).