(3R)-3-[4-methyl-5-(2-pyrazol-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine

C13H20N6S — CID 126441913

IUPAC(3R)-3-[4-methyl-5-(2-pyrazol-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine
SMILESCn1c(SCCn2cccn2)nnc1[C@@H]1CCCNC1
InChIInChI=1S/C13H20N6S/c1-18-12(11-4-2-5-14-10-11)16-17-13(18)20-9-8-19-7-3-6-15-19/h3,6-7,11,14H,2,4-5,8-10H2,1H3/t11-/m1/s1
InChIKeyLXEGPEJRYCALFA-LLVKDONJSA-N
MW292.41 g/mol
LogP1.27
Rot. Bonds5

About (3R)-3-[4-methyl-5-(2-pyrazol-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine

(3R)-3-[4-methyl-5-(2-pyrazol-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine (PubChem CID 126441913) has the molecular formula C13H20N6S and a molecular weight of 292.41 g/mol. Its IUPAC name is (3R)-3-[4-methyl-5-(2-pyrazol-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine.

Molecular Properties

Compound Name(3R)-3-[4-methyl-5-(2-pyrazol-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine
PubChem CID126441913
Molecular FormulaC13H20N6S
Molecular Weight292.41 g/mol
Exact Mass292.15
IUPAC Name(3R)-3-[4-methyl-5-(2-pyrazol-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine
SMILESCn1c(SCCn2cccn2)nnc1[C@@H]1CCCNC1
InChIInChI=1S/C13H20N6S/c1-18-12(11-4-2-5-14-10-11)16-17-13(18)20-9-8-19-7-3-6-15-19/h3,6-7,11,14H,2,4-5,8-10H2,1H3/t11-/m1/s1
InChIKeyLXEGPEJRYCALFA-LLVKDONJSA-N
XLogP1.27
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R)-3-[4-methyl-5-(2-pyrazol-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine with MolForge

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Launch Full Analysis

Related Compounds

3-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol
CID 126433718
(3R)-3-[5-(5-fluoropentylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
CID 126447370
6-[[4-methyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]hexan-1-ol
CID 126440803
(3R)-3-[4-methyl-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine
CID 126446949
6-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanyl]hexan-1-ol;hydrochloride
CID 154906626
2-methyl-6-[2-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyridine
CID 126433916
(3R)-3-[5-[2-(benzenesulfonyl)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine
CID 126428472
N,N-diethyl-2-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide;hydrochloride
CID 154906350
2-[[4-methyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 126452046
N-cyclopropyl-2-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126439922
2-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone;hydrochloride
CID 154904171
3-[5-[2-(3-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine;hydrochloride
CID 154909145

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-methyl-5-(2-pyrazol-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine?
The IUPAC name of (3R)-3-[4-methyl-5-(2-pyrazol-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine (CID 126441913) is (3R)-3-[4-methyl-5-(2-pyrazol-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine.
What is the SMILES notation for (3R)-3-[4-methyl-5-(2-pyrazol-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine?
The canonical SMILES for (3R)-3-[4-methyl-5-(2-pyrazol-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine is Cn1c(SCCn2cccn2)nnc1[C@@H]1CCCNC1.
What is the InChIKey of (3R)-3-[4-methyl-5-(2-pyrazol-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine?
The InChIKey is LXEGPEJRYCALFA-LLVKDONJSA-N. The full InChI is InChI=1S/C13H20N6S/c1-18-12(11-4-2-5-14-10-11)16-17-13(18)20-9-8-19-7-3-6-15-19/h3,6-7,11,14H,2,4-5,8-10H2,1H3/t11-/m1/s1.
What are the key properties of (3R)-3-[4-methyl-5-(2-pyrazol-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine?
(3R)-3-[4-methyl-5-(2-pyrazol-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine has a molecular weight of 292.41 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-methyl-5-(2-pyrazol-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine is sourced from PubChem (CID 126441913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).