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

C9H16N4O2S — CID 62119355

IUPACN-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,1-dioxothiolan-3-amine
SMILESCC(NC1CCS(=O)(=O)C1)c1nncn1C
InChIInChI=1S/C9H16N4O2S/c1-7(9-12-10-6-13(9)2)11-8-3-4-16(14,15)5-8/h6-8,11H,3-5H2,1-2H3
InChIKeyRRCADZOODKLBOD-UHFFFAOYSA-N
MW244.32 g/mol
LogP-0.35
Rot. Bonds3

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

N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,1-dioxothiolan-3-amine (PubChem CID 62119355) has the molecular formula C9H16N4O2S and a molecular weight of 244.32 g/mol. Its IUPAC name is N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,1-dioxothiolan-3-amine
PubChem CID62119355
Molecular FormulaC9H16N4O2S
Molecular Weight244.32 g/mol
Exact Mass244.10
IUPAC NameN-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,1-dioxothiolan-3-amine
SMILESCC(NC1CCS(=O)(=O)C1)c1nncn1C
InChIInChI=1S/C9H16N4O2S/c1-7(9-12-10-6-13(9)2)11-8-3-4-16(14,15)5-8/h6-8,11H,3-5H2,1-2H3
InChIKeyRRCADZOODKLBOD-UHFFFAOYSA-N
XLogP-0.35
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,1-dioxothiolan-3-amine (CID 62119355) is N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,1-dioxothiolan-3-amine is CC(NC1CCS(=O)(=O)C1)c1nncn1C.
What is the InChIKey of N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,1-dioxothiolan-3-amine?
The InChIKey is RRCADZOODKLBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2S/c1-7(9-12-10-6-13(9)2)11-8-3-4-16(14,15)5-8/h6-8,11H,3-5H2,1-2H3.
What are the key properties of N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,1-dioxothiolan-3-amine?
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,1-dioxothiolan-3-amine has a molecular weight of 244.32 g/mol, XLogP of -0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 62119355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).