4-(1-imidazol-1-ylpropan-2-yl)-5-sulfanylidene-1,2,4-triazolidin-3-one

C8H11N5OS — CID 62898032

IUPAC4-(1-imidazol-1-ylpropan-2-yl)-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESCC(Cn1ccnc1)n1c(=O)[nH][nH]c1=S
InChIInChI=1S/C8H11N5OS/c1-6(4-12-3-2-9-5-12)13-7(14)10-11-8(13)15/h2-3,5-6H,4H2,1H3,(H,10,14)(H,11,15)
InChIKeyKEKMJXPYUWOAQM-UHFFFAOYSA-N
MW225.28 g/mol
LogP0.69
Rot. Bonds3

About 4-(1-imidazol-1-ylpropan-2-yl)-5-sulfanylidene-1,2,4-triazolidin-3-one

4-(1-imidazol-1-ylpropan-2-yl)-5-sulfanylidene-1,2,4-triazolidin-3-one (PubChem CID 62898032) has the molecular formula C8H11N5OS and a molecular weight of 225.28 g/mol. Its IUPAC name is 4-(1-imidazol-1-ylpropan-2-yl)-5-sulfanylidene-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name4-(1-imidazol-1-ylpropan-2-yl)-5-sulfanylidene-1,2,4-triazolidin-3-one
PubChem CID62898032
Molecular FormulaC8H11N5OS
Molecular Weight225.28 g/mol
Exact Mass225.07
IUPAC Name4-(1-imidazol-1-ylpropan-2-yl)-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESCC(Cn1ccnc1)n1c(=O)[nH][nH]c1=S
InChIInChI=1S/C8H11N5OS/c1-6(4-12-3-2-9-5-12)13-7(14)10-11-8(13)15/h2-3,5-6H,4H2,1H3,(H,10,14)(H,11,15)
InChIKeyKEKMJXPYUWOAQM-UHFFFAOYSA-N
XLogP0.69
TPSA71.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.28
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-3-(1-imidazol-1-ylpropan-2-yl)-1H-benzimidazole-2-thione
CID 61482692
3-(1-imidazol-1-ylpropan-2-yl)-5-methyl-1H-imidazole-2-thione
CID 81335731
6-bromo-3-(1-imidazol-1-ylpropan-2-yl)-1H-benzimidazole-2-thione
CID 61482694
9-(1-imidazol-1-ylpropan-2-yl)-7,9-diazaspiro[4.5]decane-6,8,10-trione
CID 115947597
1-(2-methylbutyl)imidazole
CID 59161437
7-chloro-2-(chloromethyl)-1-(1-imidazol-1-ylpropan-2-yl)benzimidazole
CID 61482660
1-imidazol-1-yl-3-methylbutan-2-ol
CID 22324700
1-(2,3-dimethylpentyl)imidazole
CID 91321632
2-[[4-(1-imidazol-1-ylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 54958823
1-[2-(2,6-dichlorophenyl)sulfanylpropyl]imidazole
CID 71193176
1-(2-ethyl-3-methylbutyl)imidazole
CID 170019524
2-[1-(1-imidazol-1-ylpropan-2-yl)imidazol-2-yl]sulfanylacetic acid
CID 54958675

Frequently Asked Questions

What is the IUPAC name of 4-(1-imidazol-1-ylpropan-2-yl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The IUPAC name of 4-(1-imidazol-1-ylpropan-2-yl)-5-sulfanylidene-1,2,4-triazolidin-3-one (CID 62898032) is 4-(1-imidazol-1-ylpropan-2-yl)-5-sulfanylidene-1,2,4-triazolidin-3-one.
What is the SMILES notation for 4-(1-imidazol-1-ylpropan-2-yl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The canonical SMILES for 4-(1-imidazol-1-ylpropan-2-yl)-5-sulfanylidene-1,2,4-triazolidin-3-one is CC(Cn1ccnc1)n1c(=O)[nH][nH]c1=S.
What is the InChIKey of 4-(1-imidazol-1-ylpropan-2-yl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The InChIKey is KEKMJXPYUWOAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5OS/c1-6(4-12-3-2-9-5-12)13-7(14)10-11-8(13)15/h2-3,5-6H,4H2,1H3,(H,10,14)(H,11,15).
What are the key properties of 4-(1-imidazol-1-ylpropan-2-yl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
4-(1-imidazol-1-ylpropan-2-yl)-5-sulfanylidene-1,2,4-triazolidin-3-one has a molecular weight of 225.28 g/mol, XLogP of 0.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-imidazol-1-ylpropan-2-yl)-5-sulfanylidene-1,2,4-triazolidin-3-one is sourced from PubChem (CID 62898032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).