1,1-dioxo-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]thiolan-3-amine

C10H18N4O2S — CID 55108278

IUPAC1,1-dioxo-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]thiolan-3-amine
SMILESCC(C)n1cnnc1CNC1CCS(=O)(=O)C1
InChIInChI=1S/C10H18N4O2S/c1-8(2)14-7-12-13-10(14)5-11-9-3-4-17(15,16)6-9/h7-9,11H,3-6H2,1-2H3
InChIKeyMDQXHAXGJVUIMN-UHFFFAOYSA-N
MW258.35 g/mol
LogP0.14
Rot. Bonds4

About 1,1-dioxo-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]thiolan-3-amine

1,1-dioxo-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]thiolan-3-amine (PubChem CID 55108278) has the molecular formula C10H18N4O2S and a molecular weight of 258.35 g/mol. Its IUPAC name is 1,1-dioxo-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]thiolan-3-amine.

Molecular Properties

Compound Name1,1-dioxo-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]thiolan-3-amine
PubChem CID55108278
Molecular FormulaC10H18N4O2S
Molecular Weight258.35 g/mol
Exact Mass258.12
IUPAC Name1,1-dioxo-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]thiolan-3-amine
SMILESCC(C)n1cnnc1CNC1CCS(=O)(=O)C1
InChIInChI=1S/C10H18N4O2S/c1-8(2)14-7-12-13-10(14)5-11-9-3-4-17(15,16)6-9/h7-9,11H,3-6H2,1-2H3
InChIKeyMDQXHAXGJVUIMN-UHFFFAOYSA-N
XLogP0.14
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]thiolan-3-amine?
The IUPAC name of 1,1-dioxo-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]thiolan-3-amine (CID 55108278) is 1,1-dioxo-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]thiolan-3-amine.
What is the SMILES notation for 1,1-dioxo-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]thiolan-3-amine?
The canonical SMILES for 1,1-dioxo-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]thiolan-3-amine is CC(C)n1cnnc1CNC1CCS(=O)(=O)C1.
What is the InChIKey of 1,1-dioxo-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]thiolan-3-amine?
The InChIKey is MDQXHAXGJVUIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O2S/c1-8(2)14-7-12-13-10(14)5-11-9-3-4-17(15,16)6-9/h7-9,11H,3-6H2,1-2H3.
What are the key properties of 1,1-dioxo-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]thiolan-3-amine?
1,1-dioxo-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]thiolan-3-amine has a molecular weight of 258.35 g/mol, XLogP of 0.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]thiolan-3-amine is sourced from PubChem (CID 55108278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).