(3R)-3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-ium

C10H19N4S+ — CID 7450870

IUPAC(3R)-3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-ium
SMILESCCSc1nnc([C@@H]2CCC[NH2+]C2)n1C
InChIInChI=1S/C10H18N4S/c1-3-15-10-13-12-9(14(10)2)8-5-4-6-11-7-8/h8,11H,3-7H2,1-2H3/p+1/t8-/m1/s1
InChIKeyZDFYXTPMEGJUDG-MRVPVSSYSA-O
MW227.36 g/mol
LogP0.37
Rot. Bonds3

About (3R)-3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-ium

(3R)-3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-ium (PubChem CID 7450870) has the molecular formula C10H19N4S+ and a molecular weight of 227.36 g/mol. Its IUPAC name is (3R)-3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-ium.

Molecular Properties

Compound Name(3R)-3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-ium
PubChem CID7450870
Molecular FormulaC10H19N4S+
Molecular Weight227.36 g/mol
Exact Mass227.13
IUPAC Name(3R)-3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-ium
SMILESCCSc1nnc([C@@H]2CCC[NH2+]C2)n1C
InChIInChI=1S/C10H18N4S/c1-3-15-10-13-12-9(14(10)2)8-5-4-6-11-7-8/h8,11H,3-7H2,1-2H3/p+1/t8-/m1/s1
InChIKeyZDFYXTPMEGJUDG-MRVPVSSYSA-O
XLogP0.37
TPSA47.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.36
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-ium?
The IUPAC name of (3R)-3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-ium (CID 7450870) is (3R)-3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-ium.
What is the SMILES notation for (3R)-3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-ium?
The canonical SMILES for (3R)-3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-ium is CCSc1nnc([C@@H]2CCC[NH2+]C2)n1C.
What is the InChIKey of (3R)-3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-ium?
The InChIKey is ZDFYXTPMEGJUDG-MRVPVSSYSA-O. The full InChI is InChI=1S/C10H18N4S/c1-3-15-10-13-12-9(14(10)2)8-5-4-6-11-7-8/h8,11H,3-7H2,1-2H3/p+1/t8-/m1/s1.
What are the key properties of (3R)-3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-ium?
(3R)-3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-ium has a molecular weight of 227.36 g/mol, XLogP of 0.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-ium is sourced from PubChem (CID 7450870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).