N-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]oxan-4-amine

C9H16N4OS — CID 104604750

IUPACN-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]oxan-4-amine
SMILESCNC1CCOCC1Sc1ncnn1C
InChIInChI=1S/C9H16N4OS/c1-10-7-3-4-14-5-8(7)15-9-11-6-12-13(9)2/h6-8,10H,3-5H2,1-2H3
InChIKeyAOLSMYHUAREIGR-UHFFFAOYSA-N
MW228.32 g/mol
LogP0.28
Rot. Bonds3

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

N-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]oxan-4-amine (PubChem CID 104604750) has the molecular formula C9H16N4OS and a molecular weight of 228.32 g/mol. Its IUPAC name is N-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]oxan-4-amine.

Molecular Properties

Compound NameN-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]oxan-4-amine
PubChem CID104604750
Molecular FormulaC9H16N4OS
Molecular Weight228.32 g/mol
Exact Mass228.10
IUPAC NameN-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]oxan-4-amine
SMILESCNC1CCOCC1Sc1ncnn1C
InChIInChI=1S/C9H16N4OS/c1-10-7-3-4-14-5-8(7)15-9-11-6-12-13(9)2/h6-8,10H,3-5H2,1-2H3
InChIKeyAOLSMYHUAREIGR-UHFFFAOYSA-N
XLogP0.28
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]oxan-4-amine?
The IUPAC name of N-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]oxan-4-amine (CID 104604750) is N-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]oxan-4-amine.
What is the SMILES notation for N-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]oxan-4-amine?
The canonical SMILES for N-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]oxan-4-amine is CNC1CCOCC1Sc1ncnn1C.
What is the InChIKey of N-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]oxan-4-amine?
The InChIKey is AOLSMYHUAREIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4OS/c1-10-7-3-4-14-5-8(7)15-9-11-6-12-13(9)2/h6-8,10H,3-5H2,1-2H3.
What are the key properties of N-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]oxan-4-amine?
N-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]oxan-4-amine has a molecular weight of 228.32 g/mol, XLogP of 0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]oxan-4-amine is sourced from PubChem (CID 104604750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).