4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]thiomorpholine

C9H16N4S2 — CID 872974

IUPAC4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]thiomorpholine
SMILESCSc1nnc(CN2CCSCC2)n1C
InChIInChI=1S/C9H16N4S2/c1-12-8(10-11-9(12)14-2)7-13-3-5-15-6-4-13/h3-7H2,1-2H3
InChIKeyFQUCMYRFGJDTHJ-UHFFFAOYSA-N
MW244.39 g/mol
LogP1.09
Rot. Bonds3

About 4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]thiomorpholine

4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]thiomorpholine (PubChem CID 872974) has the molecular formula C9H16N4S2 and a molecular weight of 244.39 g/mol. Its IUPAC name is 4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]thiomorpholine.

Molecular Properties

Compound Name4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]thiomorpholine
PubChem CID872974
Molecular FormulaC9H16N4S2
Molecular Weight244.39 g/mol
Exact Mass244.08
IUPAC Name4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]thiomorpholine
SMILESCSc1nnc(CN2CCSCC2)n1C
InChIInChI=1S/C9H16N4S2/c1-12-8(10-11-9(12)14-2)7-13-3-5-15-6-4-13/h3-7H2,1-2H3
InChIKeyFQUCMYRFGJDTHJ-UHFFFAOYSA-N
XLogP1.09
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.39
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-methyl-4-{2-[4-methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]ethyl}piperazine
CID 6456471
(5-(Ethylthio)-4-methyl-4h-1,2,4-triazol-3-yl)methanamine
CID 63315756
7-[(1S)-1-methylsulfanylethyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 170007255
[4-Ethyl-5-(2-fluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 80695220
[4-Ethyl-5-[2-(trifluoromethylsulfanyl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 116616177
3-(difluoromethyl)-7-(2-propan-2-ylsulfanylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 121554162
1-[2-[(5-Ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine
CID 52137059
2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylethanamine
CID 117801771
7-methyl-3-methylsulfanyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 137456734
4-[(4-Methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]thiomorpholin-4-ium
CID 7236391
1-(4-Acetylpiperazin-1-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 9373164
2-[(4,5-Dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 9373175

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]thiomorpholine?
The IUPAC name of 4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]thiomorpholine (CID 872974) is 4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]thiomorpholine.
What is the SMILES notation for 4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]thiomorpholine?
The canonical SMILES for 4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]thiomorpholine is CSc1nnc(CN2CCSCC2)n1C.
What is the InChIKey of 4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]thiomorpholine?
The InChIKey is FQUCMYRFGJDTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4S2/c1-12-8(10-11-9(12)14-2)7-13-3-5-15-6-4-13/h3-7H2,1-2H3.
What are the key properties of 4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]thiomorpholine?
4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]thiomorpholine has a molecular weight of 244.39 g/mol, XLogP of 1.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]thiomorpholine is sourced from PubChem (CID 872974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).