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

C7H11N3OS — CID 62898586

IUPAC4-(cyclobutylmethyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESO=c1[nH][nH]c(=S)n1CC1CCC1
InChIInChI=1S/C7H11N3OS/c11-6-8-9-7(12)10(6)4-5-2-1-3-5/h5H,1-4H2,(H,8,11)(H,9,12)
InChIKeyAEBULVVNABQOMP-UHFFFAOYSA-N
MW185.25 g/mol
LogP1.03
Rot. Bonds2

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

4-(cyclobutylmethyl)-5-sulfanylidene-1,2,4-triazolidin-3-one (PubChem CID 62898586) has the molecular formula C7H11N3OS and a molecular weight of 185.25 g/mol. Its IUPAC name is 4-(cyclobutylmethyl)-5-sulfanylidene-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name4-(cyclobutylmethyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
PubChem CID62898586
Molecular FormulaC7H11N3OS
Molecular Weight185.25 g/mol
Exact Mass185.06
IUPAC Name4-(cyclobutylmethyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESO=c1[nH][nH]c(=S)n1CC1CCC1
InChIInChI=1S/C7H11N3OS/c11-6-8-9-7(12)10(6)4-5-2-1-3-5/h5H,1-4H2,(H,8,11)(H,9,12)
InChIKeyAEBULVVNABQOMP-UHFFFAOYSA-N
XLogP1.03
TPSA53.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(1-methylpiperidin-2-yl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 62898027
1-(cyclobutylmethyl)piperazine-2,5-dione
CID 64956054
1-(cyclobutylmethyl)piperazin-2-one;hydrochloride
CID 67085388
4-(2-methylprop-2-enyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 114619147
1-(cyclopentylmethyl)-5-ethyl-6-hydroxypyrimidine-2,4-dione
CID 112599268
5-bromo-3-(cyclopentylmethyl)-1H-pyrimidine-2,4-dione
CID 107104093
4-(1-cyclohexylethyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 62896533
4-tert-butyl-3-(cyclohexylmethyl)-1H-imidazole-2-thione
CID 81334583
3,9-bis(cyclobutylmethyl)purine-2,6-dione
CID 173317132
1-(cyclobutylmethyl)-3-methylbenzimidazol-2-one
CID 115761324
3-(cyclobutylmethyl)-2-thiophen-2-ylimidazolidin-4-one
CID 83243977
4-(2-aminocyclopentyl)-1,2,4-triazolidine-3,5-dione
CID 107410018

Frequently Asked Questions

What is the IUPAC name of 4-(cyclobutylmethyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The IUPAC name of 4-(cyclobutylmethyl)-5-sulfanylidene-1,2,4-triazolidin-3-one (CID 62898586) is 4-(cyclobutylmethyl)-5-sulfanylidene-1,2,4-triazolidin-3-one.
What is the SMILES notation for 4-(cyclobutylmethyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The canonical SMILES for 4-(cyclobutylmethyl)-5-sulfanylidene-1,2,4-triazolidin-3-one is O=c1[nH][nH]c(=S)n1CC1CCC1.
What is the InChIKey of 4-(cyclobutylmethyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The InChIKey is AEBULVVNABQOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3OS/c11-6-8-9-7(12)10(6)4-5-2-1-3-5/h5H,1-4H2,(H,8,11)(H,9,12).
What are the key properties of 4-(cyclobutylmethyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
4-(cyclobutylmethyl)-5-sulfanylidene-1,2,4-triazolidin-3-one has a molecular weight of 185.25 g/mol, XLogP of 1.03, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclobutylmethyl)-5-sulfanylidene-1,2,4-triazolidin-3-one is sourced from PubChem (CID 62898586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).