4-(2-methylprop-2-enyl)-5-sulfanylidene-1,2,4-triazolidin-3-one

C6H9N3OS — CID 114619147

IUPAC4-(2-methylprop-2-enyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESC=C(C)Cn1c(=O)[nH][nH]c1=S
InChIInChI=1S/C6H9N3OS/c1-4(2)3-9-5(10)7-8-6(9)11/h1,3H2,2H3,(H,7,10)(H,8,11)
InChIKeyZXCCPNZWECMDGG-UHFFFAOYSA-N
MW171.22 g/mol
LogP0.81
Rot. Bonds2

About 4-(2-methylprop-2-enyl)-5-sulfanylidene-1,2,4-triazolidin-3-one

4-(2-methylprop-2-enyl)-5-sulfanylidene-1,2,4-triazolidin-3-one (PubChem CID 114619147) has the molecular formula C6H9N3OS and a molecular weight of 171.22 g/mol. Its IUPAC name is 4-(2-methylprop-2-enyl)-5-sulfanylidene-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name4-(2-methylprop-2-enyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
PubChem CID114619147
Molecular FormulaC6H9N3OS
Molecular Weight171.22 g/mol
Exact Mass171.05
IUPAC Name4-(2-methylprop-2-enyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESC=C(C)Cn1c(=O)[nH][nH]c1=S
InChIInChI=1S/C6H9N3OS/c1-4(2)3-9-5(10)7-8-6(9)11/h1,3H2,2H3,(H,7,10)(H,8,11)
InChIKeyZXCCPNZWECMDGG-UHFFFAOYSA-N
XLogP0.81
TPSA53.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-7-(2-methylprop-2-enyl)-8-sulfanylidene-9H-purine-2,6-dione
CID 776773
4-(2-methylsulfanylethyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 63959363
N,N-dimethyl-3-(3-oxo-5-sulfanylidene-1,2,4-triazolidin-4-yl)propanamide
CID 62898214
5-ethyl-6-hydroxy-1-(2-methylprop-2-enyl)pyrimidine-2,4-dione
CID 114619425
4-(2,2-difluorobutyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 164654769
4-[(4-chlorophenyl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 62896733
4-[(5-ethylthiophen-2-yl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 106006024
4-[(1,4-dimethylpiperidin-4-yl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 107165248
4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 106376449
4-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 80686363
4-(3-phenylbutyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 62988581
4-[(1-methylpiperidin-2-yl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 62898027

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylprop-2-enyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The IUPAC name of 4-(2-methylprop-2-enyl)-5-sulfanylidene-1,2,4-triazolidin-3-one (CID 114619147) is 4-(2-methylprop-2-enyl)-5-sulfanylidene-1,2,4-triazolidin-3-one.
What is the SMILES notation for 4-(2-methylprop-2-enyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The canonical SMILES for 4-(2-methylprop-2-enyl)-5-sulfanylidene-1,2,4-triazolidin-3-one is C=C(C)Cn1c(=O)[nH][nH]c1=S.
What is the InChIKey of 4-(2-methylprop-2-enyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The InChIKey is ZXCCPNZWECMDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3OS/c1-4(2)3-9-5(10)7-8-6(9)11/h1,3H2,2H3,(H,7,10)(H,8,11).
What are the key properties of 4-(2-methylprop-2-enyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
4-(2-methylprop-2-enyl)-5-sulfanylidene-1,2,4-triazolidin-3-one has a molecular weight of 171.22 g/mol, XLogP of 0.81, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylprop-2-enyl)-5-sulfanylidene-1,2,4-triazolidin-3-one is sourced from PubChem (CID 114619147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).