N-[[1-(1,1-dioxothiolan-3-yl)triazol-4-yl]methyl]-2-methylpropan-1-amine

C11H20N4O2S — CID 66193273

IUPACN-[[1-(1,1-dioxothiolan-3-yl)triazol-4-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cn(C2CCS(=O)(=O)C2)nn1
InChIInChI=1S/C11H20N4O2S/c1-9(2)5-12-6-10-7-15(14-13-10)11-3-4-18(16,17)8-11/h7,9,11-12H,3-6,8H2,1-2H3
InChIKeyATWLJTVCGCIGNP-UHFFFAOYSA-N
MW272.37 g/mol
LogP0.38
Rot. Bonds5

About N-[[1-(1,1-dioxothiolan-3-yl)triazol-4-yl]methyl]-2-methylpropan-1-amine

N-[[1-(1,1-dioxothiolan-3-yl)triazol-4-yl]methyl]-2-methylpropan-1-amine (PubChem CID 66193273) has the molecular formula C11H20N4O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is N-[[1-(1,1-dioxothiolan-3-yl)triazol-4-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[1-(1,1-dioxothiolan-3-yl)triazol-4-yl]methyl]-2-methylpropan-1-amine
PubChem CID66193273
Molecular FormulaC11H20N4O2S
Molecular Weight272.37 g/mol
Exact Mass272.13
IUPAC NameN-[[1-(1,1-dioxothiolan-3-yl)triazol-4-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cn(C2CCS(=O)(=O)C2)nn1
InChIInChI=1S/C11H20N4O2S/c1-9(2)5-12-6-10-7-15(14-13-10)11-3-4-18(16,17)8-11/h7,9,11-12H,3-6,8H2,1-2H3
InChIKeyATWLJTVCGCIGNP-UHFFFAOYSA-N
XLogP0.38
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(1,1-dioxothiolan-3-yl)triazol-4-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[1-(1,1-dioxothiolan-3-yl)triazol-4-yl]methyl]-2-methylpropan-1-amine (CID 66193273) is N-[[1-(1,1-dioxothiolan-3-yl)triazol-4-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[1-(1,1-dioxothiolan-3-yl)triazol-4-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[1-(1,1-dioxothiolan-3-yl)triazol-4-yl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1cn(C2CCS(=O)(=O)C2)nn1.
What is the InChIKey of N-[[1-(1,1-dioxothiolan-3-yl)triazol-4-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is ATWLJTVCGCIGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O2S/c1-9(2)5-12-6-10-7-15(14-13-10)11-3-4-18(16,17)8-11/h7,9,11-12H,3-6,8H2,1-2H3.
What are the key properties of N-[[1-(1,1-dioxothiolan-3-yl)triazol-4-yl]methyl]-2-methylpropan-1-amine?
N-[[1-(1,1-dioxothiolan-3-yl)triazol-4-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 272.37 g/mol, XLogP of 0.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1,1-dioxothiolan-3-yl)triazol-4-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 66193273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).