(3R)-1-benzyl-3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-ium

C17H25N4S+ — CID 7451088

IUPAC(3R)-1-benzyl-3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-ium
SMILESCCn1c(SC)nnc1[C@@H]1CCC[NH+](Cc2ccccc2)C1
InChIInChI=1S/C17H24N4S/c1-3-21-16(18-19-17(21)22-2)15-10-7-11-20(13-15)12-14-8-5-4-6-9-14/h4-6,8-9,15H,3,7,10-13H2,1-2H3/p+1/t15-/m1/s1
InChIKeyMQIPWKACRHORPV-OAHLLOKOSA-O
MW317.48 g/mol
LogP1.98
Rot. Bonds5

About (3R)-1-benzyl-3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-ium

(3R)-1-benzyl-3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-ium (PubChem CID 7451088) has the molecular formula C17H25N4S+ and a molecular weight of 317.48 g/mol. Its IUPAC name is (3R)-1-benzyl-3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-ium.

Molecular Properties

Compound Name(3R)-1-benzyl-3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-ium
PubChem CID7451088
Molecular FormulaC17H25N4S+
Molecular Weight317.48 g/mol
Exact Mass317.18
IUPAC Name(3R)-1-benzyl-3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-ium
SMILESCCn1c(SC)nnc1[C@@H]1CCC[NH+](Cc2ccccc2)C1
InChIInChI=1S/C17H24N4S/c1-3-21-16(18-19-17(21)22-2)15-10-7-11-20(13-15)12-14-8-5-4-6-9-14/h4-6,8-9,15H,3,7,10-13H2,1-2H3/p+1/t15-/m1/s1
InChIKeyMQIPWKACRHORPV-OAHLLOKOSA-O
XLogP1.98
TPSA35.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-benzyl-3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-ium?
The IUPAC name of (3R)-1-benzyl-3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-ium (CID 7451088) is (3R)-1-benzyl-3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-ium.
What is the SMILES notation for (3R)-1-benzyl-3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-ium?
The canonical SMILES for (3R)-1-benzyl-3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-ium is CCn1c(SC)nnc1[C@@H]1CCC[NH+](Cc2ccccc2)C1.
What is the InChIKey of (3R)-1-benzyl-3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-ium?
The InChIKey is MQIPWKACRHORPV-OAHLLOKOSA-O. The full InChI is InChI=1S/C17H24N4S/c1-3-21-16(18-19-17(21)22-2)15-10-7-11-20(13-15)12-14-8-5-4-6-9-14/h4-6,8-9,15H,3,7,10-13H2,1-2H3/p+1/t15-/m1/s1.
What are the key properties of (3R)-1-benzyl-3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-ium?
(3R)-1-benzyl-3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-ium has a molecular weight of 317.48 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-benzyl-3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-ium is sourced from PubChem (CID 7451088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).