3-[4-[[(1,1-dioxothian-4-yl)amino]methyl]triazol-1-yl]propan-1-ol

C11H20N4O3S — CID 66268350

IUPAC3-[4-[[(1,1-dioxothian-4-yl)amino]methyl]triazol-1-yl]propan-1-ol
SMILESO=S1(=O)CCC(NCc2cn(CCCO)nn2)CC1
InChIInChI=1S/C11H20N4O3S/c16-5-1-4-15-9-11(13-14-15)8-12-10-2-6-19(17,18)7-3-10/h9-10,12,16H,1-8H2
InChIKeyDMKWVFXTAGNVDI-UHFFFAOYSA-N
MW288.37 g/mol
LogP-0.67
Rot. Bonds6

About 3-[4-[[(1,1-dioxothian-4-yl)amino]methyl]triazol-1-yl]propan-1-ol

3-[4-[[(1,1-dioxothian-4-yl)amino]methyl]triazol-1-yl]propan-1-ol (PubChem CID 66268350) has the molecular formula C11H20N4O3S and a molecular weight of 288.37 g/mol. Its IUPAC name is 3-[4-[[(1,1-dioxothian-4-yl)amino]methyl]triazol-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[4-[[(1,1-dioxothian-4-yl)amino]methyl]triazol-1-yl]propan-1-ol
PubChem CID66268350
Molecular FormulaC11H20N4O3S
Molecular Weight288.37 g/mol
Exact Mass288.13
IUPAC Name3-[4-[[(1,1-dioxothian-4-yl)amino]methyl]triazol-1-yl]propan-1-ol
SMILESO=S1(=O)CCC(NCc2cn(CCCO)nn2)CC1
InChIInChI=1S/C11H20N4O3S/c16-5-1-4-15-9-11(13-14-15)8-12-10-2-6-19(17,18)7-3-10/h9-10,12,16H,1-8H2
InChIKeyDMKWVFXTAGNVDI-UHFFFAOYSA-N
XLogP-0.67
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[4-[[(1,1-dioxothian-4-yl)amino]methyl]triazol-1-yl]propan-1-ol with MolForge

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Related Compounds

2-[4-[[(4-aminocyclohexyl)amino]methyl]triazol-1-yl]ethanol
CID 66268121
3-[4-[[(2,2,3,3-tetramethylcyclopropyl)amino]methyl]triazol-1-yl]propan-1-ol
CID 79358090
N-[(1-octyltriazol-4-yl)methyl]cyclopropanamine
CID 66193005
3-[4-[(2-adamantylamino)methyl]triazol-1-yl]propan-1-ol
CID 66268358
N-[[1-(3-methylsulfonylpropyl)triazol-4-yl]methyl]cyclopropanamine
CID 66192433
4-[4-[(cyclopropylamino)methyl]triazol-1-yl]-N,N-dimethylbutanamide
CID 66192832
3-[4-[(cyclobutylmethylamino)methyl]triazol-1-yl]propan-1-ol
CID 66268921
2-[4-[[(1-propylpiperidin-4-yl)amino]methyl]triazol-1-yl]ethanol
CID 66269974
2-[4-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]piperidin-1-yl]-N-methylacetamide
CID 66269796
(1R,2S,4R,5S)-6-[[1-(7-hydroxyheptyl)triazol-4-yl]methylamino]cyclohexane-1,2,3,4,5-pentol
CID 52937816
3-[4-[(2-aminoethylamino)methyl]triazol-1-yl]propan-1-ol
CID 66268362
1,1-dioxo-N-[[1-[[4-(trifluoromethyl)cyclohexyl]methyl]triazol-4-yl]methyl]thiolan-3-amine
CID 154788415

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(1,1-dioxothian-4-yl)amino]methyl]triazol-1-yl]propan-1-ol?
The IUPAC name of 3-[4-[[(1,1-dioxothian-4-yl)amino]methyl]triazol-1-yl]propan-1-ol (CID 66268350) is 3-[4-[[(1,1-dioxothian-4-yl)amino]methyl]triazol-1-yl]propan-1-ol.
What is the SMILES notation for 3-[4-[[(1,1-dioxothian-4-yl)amino]methyl]triazol-1-yl]propan-1-ol?
The canonical SMILES for 3-[4-[[(1,1-dioxothian-4-yl)amino]methyl]triazol-1-yl]propan-1-ol is O=S1(=O)CCC(NCc2cn(CCCO)nn2)CC1.
What is the InChIKey of 3-[4-[[(1,1-dioxothian-4-yl)amino]methyl]triazol-1-yl]propan-1-ol?
The InChIKey is DMKWVFXTAGNVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O3S/c16-5-1-4-15-9-11(13-14-15)8-12-10-2-6-19(17,18)7-3-10/h9-10,12,16H,1-8H2.
What are the key properties of 3-[4-[[(1,1-dioxothian-4-yl)amino]methyl]triazol-1-yl]propan-1-ol?
3-[4-[[(1,1-dioxothian-4-yl)amino]methyl]triazol-1-yl]propan-1-ol has a molecular weight of 288.37 g/mol, XLogP of -0.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(1,1-dioxothian-4-yl)amino]methyl]triazol-1-yl]propan-1-ol is sourced from PubChem (CID 66268350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).