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

C11H20N4O2S — CID 62710394

IUPACN-[[4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1,1-dioxothiolan-3-amine
SMILESCC(C)Cn1cnnc1CNC1CCS(=O)(=O)C1
InChIInChI=1S/C11H20N4O2S/c1-9(2)6-15-8-13-14-11(15)5-12-10-3-4-18(16,17)7-10/h8-10,12H,3-7H2,1-2H3
InChIKeyBXMWKPPEYJLHAB-UHFFFAOYSA-N
MW272.37 g/mol
LogP0.21
Rot. Bonds5

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

N-[[4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1,1-dioxothiolan-3-amine (PubChem CID 62710394) has the molecular formula C11H20N4O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is N-[[4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[[4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1,1-dioxothiolan-3-amine
PubChem CID62710394
Molecular FormulaC11H20N4O2S
Molecular Weight272.37 g/mol
Exact Mass272.13
IUPAC NameN-[[4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1,1-dioxothiolan-3-amine
SMILESCC(C)Cn1cnnc1CNC1CCS(=O)(=O)C1
InChIInChI=1S/C11H20N4O2S/c1-9(2)6-15-8-13-14-11(15)5-12-10-3-4-18(16,17)7-10/h8-10,12H,3-7H2,1-2H3
InChIKeyBXMWKPPEYJLHAB-UHFFFAOYSA-N
XLogP0.21
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 ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[[4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1,1-dioxothiolan-3-amine (CID 62710394) is N-[[4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[[4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[[4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1,1-dioxothiolan-3-amine is CC(C)Cn1cnnc1CNC1CCS(=O)(=O)C1.
What is the InChIKey of N-[[4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1,1-dioxothiolan-3-amine?
The InChIKey is BXMWKPPEYJLHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O2S/c1-9(2)6-15-8-13-14-11(15)5-12-10-3-4-18(16,17)7-10/h8-10,12H,3-7H2,1-2H3.
What are the key properties of N-[[4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1,1-dioxothiolan-3-amine?
N-[[4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1,1-dioxothiolan-3-amine has a molecular weight of 272.37 g/mol, XLogP of 0.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 62710394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).