1-[(1,1-dioxothietan-3-yl)methyl]triazol-4-amine

C6H10N4O2S — CID 165480918

IUPAC1-[(1,1-dioxothietan-3-yl)methyl]triazol-4-amine
SMILESNc1cn(CC2CS(=O)(=O)C2)nn1
InChIInChI=1S/C6H10N4O2S/c7-6-2-10(9-8-6)1-5-3-13(11,12)4-5/h2,5H,1,3-4,7H2
InChIKeyQEPVEXWFAOIZBE-UHFFFAOYSA-N
MW202.24 g/mol
LogP-1.10
Rot. Bonds2

About 1-[(1,1-dioxothietan-3-yl)methyl]triazol-4-amine

1-[(1,1-dioxothietan-3-yl)methyl]triazol-4-amine (PubChem CID 165480918) has the molecular formula C6H10N4O2S and a molecular weight of 202.24 g/mol. Its IUPAC name is 1-[(1,1-dioxothietan-3-yl)methyl]triazol-4-amine.

Molecular Properties

Compound Name1-[(1,1-dioxothietan-3-yl)methyl]triazol-4-amine
PubChem CID165480918
Molecular FormulaC6H10N4O2S
Molecular Weight202.24 g/mol
Exact Mass202.05
IUPAC Name1-[(1,1-dioxothietan-3-yl)methyl]triazol-4-amine
SMILESNc1cn(CC2CS(=O)(=O)C2)nn1
InChIInChI=1S/C6H10N4O2S/c7-6-2-10(9-8-6)1-5-3-13(11,12)4-5/h2,5H,1,3-4,7H2
InChIKeyQEPVEXWFAOIZBE-UHFFFAOYSA-N
XLogP-1.10
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.24
LogP ≤ 5-1.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(1,1-dioxothietan-3-yl)methyl]pyrazol-4-amine
CID 84670121
1-[[(1R,2R)-2-ethylcyclopropyl]methyl]triazol-4-amine
CID 165472993
1-(aminomethyl)triazol-4-amine
CID 22639545
2-(4-aminotriazol-1-yl)-1-(4-hydroxypiperidin-1-yl)ethanone
CID 112531193
1-[(3-aminocyclobutyl)methyl]triazole-4-carboxylic acid
CID 165440494
2-(4-aminotriazol-1-yl)-N-pentan-3-ylacetamide
CID 165480854
(3R)-3-[[4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]triazol-1-yl]methyl]thiolane 1,1-dioxide
CID 97123089
1-(3-fluoropropyl)triazol-4-amine
CID 81110158
1,1-dioxo-N-[[1-[[4-(trifluoromethyl)cyclohexyl]methyl]triazol-4-yl]methyl]thiolan-3-amine
CID 154788415
1-[(5-methylpyrimidin-2-yl)methyl]triazol-4-amine
CID 165473092
[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[1-(2-aminoethyl)triazol-4-yl]methanone
CID 133119298
[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[1-(2-aminoethyl)triazol-4-yl]methanone
CID 70759510

Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothietan-3-yl)methyl]triazol-4-amine?
The IUPAC name of 1-[(1,1-dioxothietan-3-yl)methyl]triazol-4-amine (CID 165480918) is 1-[(1,1-dioxothietan-3-yl)methyl]triazol-4-amine.
What is the SMILES notation for 1-[(1,1-dioxothietan-3-yl)methyl]triazol-4-amine?
The canonical SMILES for 1-[(1,1-dioxothietan-3-yl)methyl]triazol-4-amine is Nc1cn(CC2CS(=O)(=O)C2)nn1.
What is the InChIKey of 1-[(1,1-dioxothietan-3-yl)methyl]triazol-4-amine?
The InChIKey is QEPVEXWFAOIZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4O2S/c7-6-2-10(9-8-6)1-5-3-13(11,12)4-5/h2,5H,1,3-4,7H2.
What are the key properties of 1-[(1,1-dioxothietan-3-yl)methyl]triazol-4-amine?
1-[(1,1-dioxothietan-3-yl)methyl]triazol-4-amine has a molecular weight of 202.24 g/mol, XLogP of -1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-dioxothietan-3-yl)methyl]triazol-4-amine is sourced from PubChem (CID 165480918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).