4-methyl-3-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one

C12H22N4O2S — CID 9377017

IUPAC4-methyl-3-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESCC(C)CN1CCO[C@@H](CSc2n[nH]c(=O)n2C)C1
InChIInChI=1S/C12H22N4O2S/c1-9(2)6-16-4-5-18-10(7-16)8-19-12-14-13-11(17)15(12)3/h9-10H,4-8H2,1-3H3,(H,13,17)/t10-/m1/s1
InChIKeyPVWMVPUMQVGXEU-SNVBAGLBSA-N
MW286.40 g/mol
LogP0.56
Rot. Bonds5

About 4-methyl-3-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one

4-methyl-3-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one (PubChem CID 9377017) has the molecular formula C12H22N4O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is 4-methyl-3-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-methyl-3-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one
PubChem CID9377017
Molecular FormulaC12H22N4O2S
Molecular Weight286.40 g/mol
Exact Mass286.15
IUPAC Name4-methyl-3-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESCC(C)CN1CCO[C@@H](CSc2n[nH]c(=O)n2C)C1
InChIInChI=1S/C12H22N4O2S/c1-9(2)6-16-4-5-18-10(7-16)8-19-12-14-13-11(17)15(12)3/h9-10H,4-8H2,1-3H3,(H,13,17)/t10-/m1/s1
InChIKeyPVWMVPUMQVGXEU-SNVBAGLBSA-N
XLogP0.56
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-methyl-3-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one with MolForge

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Related Compounds

4-methyl-5-[[4-(2-methylpropyl)morpholin-2-yl]methylsulfanyl]-1,2,4-triazol-3-amine
CID 61468544
4-[[4-(2-methylpropyl)morpholin-2-yl]methylsulfanyl]phenol
CID 54911442
2-(azetidin-3-ylmethylsulfanylmethyl)-4-(2-methylpropyl)morpholine
CID 66290127
2-methyl-6-[[4-(2-methylpropyl)morpholin-2-yl]methylsulfanyl]aniline
CID 79146285
(2S)-2-(3-methylbutyl)-4-(2-methylpropyl)morpholine
CID 161175783
2-[[4-(2-methylpropyl)morpholin-2-yl]methylsulfanyl]propan-1-amine
CID 66218624
4-methyl-3-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 47134765
10-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methylsulfanyl]-11-[[(2S)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 31720099
3-[[4-(2-methylpropyl)morpholin-2-yl]methylsulfanyl]propan-1-ol
CID 66115449
N-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 94014996
N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-phenylsulfanylacetamide
CID 78812434
N,N-dimethyl-1-[4-(2-methylpropyl)morpholin-2-yl]methanamine
CID 123749859

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-methyl-3-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one (CID 9377017) is 4-methyl-3-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-methyl-3-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-methyl-3-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one is CC(C)CN1CCO[C@@H](CSc2n[nH]c(=O)n2C)C1.
What is the InChIKey of 4-methyl-3-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one?
The InChIKey is PVWMVPUMQVGXEU-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H22N4O2S/c1-9(2)6-16-4-5-18-10(7-16)8-19-12-14-13-11(17)15(12)3/h9-10H,4-8H2,1-3H3,(H,13,17)/t10-/m1/s1.
What are the key properties of 4-methyl-3-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one?
4-methyl-3-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one has a molecular weight of 286.40 g/mol, XLogP of 0.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 9377017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).