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

C15H21N4S+ — CID 7226959

IUPAC(3R)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-ium
SMILESCn1c(SCc2ccccc2)nnc1[C@@H]1CCC[NH2+]C1
InChIInChI=1S/C15H20N4S/c1-19-14(13-8-5-9-16-10-13)17-18-15(19)20-11-12-6-3-2-4-7-12/h2-4,6-7,13,16H,5,8-11H2,1H3/p+1/t13-/m1/s1
InChIKeyCGJMPRKPDIKABT-CYBMUJFWSA-O
MW289.43 g/mol
LogP1.55
Rot. Bonds4

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

(3R)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-ium (PubChem CID 7226959) has the molecular formula C15H21N4S+ and a molecular weight of 289.43 g/mol. Its IUPAC name is (3R)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-ium.

Molecular Properties

Compound Name(3R)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-ium
PubChem CID7226959
Molecular FormulaC15H21N4S+
Molecular Weight289.43 g/mol
Exact Mass289.15
IUPAC Name(3R)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-ium
SMILESCn1c(SCc2ccccc2)nnc1[C@@H]1CCC[NH2+]C1
InChIInChI=1S/C15H20N4S/c1-19-14(13-8-5-9-16-10-13)17-18-15(19)20-11-12-6-3-2-4-7-12/h2-4,6-7,13,16H,5,8-11H2,1H3/p+1/t13-/m1/s1
InChIKeyCGJMPRKPDIKABT-CYBMUJFWSA-O
XLogP1.55
TPSA47.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.43
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-ium with MolForge

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Launch Full Analysis

Related Compounds

3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-[(4-fluorophenyl)methyl]piperidine
CID 45181789
[4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 3231987
4-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 955138
3-cyclohexyl-4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 17303270
2-[(3R)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-ium-1-yl]-1-morpholin-4-ylethanone
CID 7451112
2-[[(3R)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1H-indole
CID 26344569
3-benzylsulfanyl-5-cyclohexyl-4-(2-methylphenyl)-1,2,4-triazole
CID 42798458
2-[3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 6489360
4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine;hydrochloride
CID 154906774
(3S)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidine
CID 26347361
N-(1,3-benzodioxol-5-yl)-2-[3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide
CID 6489376
acetic acid;4-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 154903952

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-ium?
The IUPAC name of (3R)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-ium (CID 7226959) is (3R)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-ium.
What is the SMILES notation for (3R)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-ium?
The canonical SMILES for (3R)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-ium is Cn1c(SCc2ccccc2)nnc1[C@@H]1CCC[NH2+]C1.
What is the InChIKey of (3R)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-ium?
The InChIKey is CGJMPRKPDIKABT-CYBMUJFWSA-O. The full InChI is InChI=1S/C15H20N4S/c1-19-14(13-8-5-9-16-10-13)17-18-15(19)20-11-12-6-3-2-4-7-12/h2-4,6-7,13,16H,5,8-11H2,1H3/p+1/t13-/m1/s1.
What are the key properties of (3R)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-ium?
(3R)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-ium has a molecular weight of 289.43 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-ium is sourced from PubChem (CID 7226959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).