[4-methyl-5-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine

C13H22N4OS — CID 102898392

IUPAC[4-methyl-5-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
SMILESCn1c(CN)nnc1SCC1CCC2(CCCC2)O1
InChIInChI=1S/C13H22N4OS/c1-17-11(8-14)15-16-12(17)19-9-10-4-7-13(18-10)5-2-3-6-13/h10H,2-9,14H2,1H3
InChIKeyXHXOOAOUBWALQW-UHFFFAOYSA-N
MW282.41 g/mol
LogP1.86
Rot. Bonds4

About [4-methyl-5-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine

[4-methyl-5-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine (PubChem CID 102898392) has the molecular formula C13H22N4OS and a molecular weight of 282.41 g/mol. Its IUPAC name is [4-methyl-5-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[4-methyl-5-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
PubChem CID102898392
Molecular FormulaC13H22N4OS
Molecular Weight282.41 g/mol
Exact Mass282.15
IUPAC Name[4-methyl-5-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
SMILESCn1c(CN)nnc1SCC1CCC2(CCCC2)O1
InChIInChI=1S/C13H22N4OS/c1-17-11(8-14)15-16-12(17)19-9-10-4-7-13(18-10)5-2-3-6-13/h10H,2-9,14H2,1H3
InChIKeyXHXOOAOUBWALQW-UHFFFAOYSA-N
XLogP1.86
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-methyl-5-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine with MolForge

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Related Compounds

[5-[(3,3-difluorocyclohexyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 114224148
1-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]cyclohexan-1-ol
CID 65213811
[5-[(4-ethylmorpholin-2-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 79172247
(5-cyclohexylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methanamine
CID 63315628
(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methanamine;dihydrochloride
CID 75480383
N-methyl-1-[4-methyl-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine;hydrochloride
CID 154905245
1-[3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)phenyl]ethanamine
CID 102901168
[5-(1-adamantylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 63315646
[5-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 121496539
[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63315101
3-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide
CID 55206583
2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
CID 55206580

Frequently Asked Questions

What is the IUPAC name of [4-methyl-5-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [4-methyl-5-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine (CID 102898392) is [4-methyl-5-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [4-methyl-5-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [4-methyl-5-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine is Cn1c(CN)nnc1SCC1CCC2(CCCC2)O1.
What is the InChIKey of [4-methyl-5-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine?
The InChIKey is XHXOOAOUBWALQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4OS/c1-17-11(8-14)15-16-12(17)19-9-10-4-7-13(18-10)5-2-3-6-13/h10H,2-9,14H2,1H3.
What are the key properties of [4-methyl-5-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine?
[4-methyl-5-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine has a molecular weight of 282.41 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-5-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 102898392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).