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

C9H17N4S2+ — CID 7236391

IUPAC4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]thiomorpholin-4-ium
SMILESCSc1nnc(C[NH+]2CCSCC2)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/p+1
InChIKeyFQUCMYRFGJDTHJ-UHFFFAOYSA-O
MW245.40 g/mol
LogP-0.33
Rot. Bonds3

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

4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]thiomorpholin-4-ium (PubChem CID 7236391) has the molecular formula C9H17N4S2+ and a molecular weight of 245.40 g/mol. Its IUPAC name is 4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]thiomorpholin-4-ium.

Molecular Properties

Compound Name4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]thiomorpholin-4-ium
PubChem CID7236391
Molecular FormulaC9H17N4S2+
Molecular Weight245.40 g/mol
Exact Mass245.09
IUPAC Name4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]thiomorpholin-4-ium
SMILESCSc1nnc(C[NH+]2CCSCC2)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/p+1
InChIKeyFQUCMYRFGJDTHJ-UHFFFAOYSA-O
XLogP-0.33
TPSA35.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.40
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]thiomorpholin-4-ium?
The IUPAC name of 4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]thiomorpholin-4-ium (CID 7236391) is 4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]thiomorpholin-4-ium.
What is the SMILES notation for 4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]thiomorpholin-4-ium?
The canonical SMILES for 4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]thiomorpholin-4-ium is CSc1nnc(C[NH+]2CCSCC2)n1C.
What is the InChIKey of 4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]thiomorpholin-4-ium?
The InChIKey is FQUCMYRFGJDTHJ-UHFFFAOYSA-O. 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/p+1.
What are the key properties of 4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]thiomorpholin-4-ium?
4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]thiomorpholin-4-ium has a molecular weight of 245.40 g/mol, XLogP of -0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]thiomorpholin-4-ium is sourced from PubChem (CID 7236391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).