N-methyl-7-(1H-1,2,4-triazol-5-ylsulfanyl)-1,4-dioxaspiro[4.5]decan-8-amine

C11H18N4O2S — CID 64622192

IUPACN-methyl-7-(1H-1,2,4-triazol-5-ylsulfanyl)-1,4-dioxaspiro[4.5]decan-8-amine
SMILESCNC1CCC2(CC1Sc1ncn[nH]1)OCCO2
InChIInChI=1S/C11H18N4O2S/c1-12-8-2-3-11(16-4-5-17-11)6-9(8)18-10-13-7-14-15-10/h7-9,12H,2-6H2,1H3,(H,13,14,15)
InChIKeyMJPVYQHWBHBOHM-UHFFFAOYSA-N
MW270.36 g/mol
LogP0.78
Rot. Bonds3

About N-methyl-7-(1H-1,2,4-triazol-5-ylsulfanyl)-1,4-dioxaspiro[4.5]decan-8-amine

N-methyl-7-(1H-1,2,4-triazol-5-ylsulfanyl)-1,4-dioxaspiro[4.5]decan-8-amine (PubChem CID 64622192) has the molecular formula C11H18N4O2S and a molecular weight of 270.36 g/mol. Its IUPAC name is N-methyl-7-(1H-1,2,4-triazol-5-ylsulfanyl)-1,4-dioxaspiro[4.5]decan-8-amine.

Molecular Properties

Compound NameN-methyl-7-(1H-1,2,4-triazol-5-ylsulfanyl)-1,4-dioxaspiro[4.5]decan-8-amine
PubChem CID64622192
Molecular FormulaC11H18N4O2S
Molecular Weight270.36 g/mol
Exact Mass270.12
IUPAC NameN-methyl-7-(1H-1,2,4-triazol-5-ylsulfanyl)-1,4-dioxaspiro[4.5]decan-8-amine
SMILESCNC1CCC2(CC1Sc1ncn[nH]1)OCCO2
InChIInChI=1S/C11H18N4O2S/c1-12-8-2-3-11(16-4-5-17-11)6-9(8)18-10-13-7-14-15-10/h7-9,12H,2-6H2,1H3,(H,13,14,15)
InChIKeyMJPVYQHWBHBOHM-UHFFFAOYSA-N
XLogP0.78
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-methyl-7-(1H-1,2,4-triazol-5-ylsulfanyl)-1,4-dioxaspiro[4.5]decan-8-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-methyl-7-(1H-1,2,4-triazol-5-ylsulfanyl)-1,4-dioxaspiro[4.5]decan-8-amine?
The IUPAC name of N-methyl-7-(1H-1,2,4-triazol-5-ylsulfanyl)-1,4-dioxaspiro[4.5]decan-8-amine (CID 64622192) is N-methyl-7-(1H-1,2,4-triazol-5-ylsulfanyl)-1,4-dioxaspiro[4.5]decan-8-amine.
What is the SMILES notation for N-methyl-7-(1H-1,2,4-triazol-5-ylsulfanyl)-1,4-dioxaspiro[4.5]decan-8-amine?
The canonical SMILES for N-methyl-7-(1H-1,2,4-triazol-5-ylsulfanyl)-1,4-dioxaspiro[4.5]decan-8-amine is CNC1CCC2(CC1Sc1ncn[nH]1)OCCO2.
What is the InChIKey of N-methyl-7-(1H-1,2,4-triazol-5-ylsulfanyl)-1,4-dioxaspiro[4.5]decan-8-amine?
The InChIKey is MJPVYQHWBHBOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2S/c1-12-8-2-3-11(16-4-5-17-11)6-9(8)18-10-13-7-14-15-10/h7-9,12H,2-6H2,1H3,(H,13,14,15).
What are the key properties of N-methyl-7-(1H-1,2,4-triazol-5-ylsulfanyl)-1,4-dioxaspiro[4.5]decan-8-amine?
N-methyl-7-(1H-1,2,4-triazol-5-ylsulfanyl)-1,4-dioxaspiro[4.5]decan-8-amine has a molecular weight of 270.36 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-7-(1H-1,2,4-triazol-5-ylsulfanyl)-1,4-dioxaspiro[4.5]decan-8-amine is sourced from PubChem (CID 64622192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).