(3S)-3-(4-methyl-1,2,4-triazol-3-yl)-1-piperidin-1-ylsulfonylpiperidine

C13H23N5O2S — CID 94159166

IUPAC(3S)-3-(4-methyl-1,2,4-triazol-3-yl)-1-piperidin-1-ylsulfonylpiperidine
SMILESCn1cnnc1[C@H]1CCCN(S(=O)(=O)N2CCCCC2)C1
InChIInChI=1S/C13H23N5O2S/c1-16-11-14-15-13(16)12-6-5-9-18(10-12)21(19,20)17-7-3-2-4-8-17/h11-12H,2-10H2,1H3/t12-/m0/s1
InChIKeyRMCXEBDWVQDXFI-LBPRGKRZSA-N
MW313.43 g/mol
LogP0.73
Rot. Bonds3

About (3S)-3-(4-methyl-1,2,4-triazol-3-yl)-1-piperidin-1-ylsulfonylpiperidine

(3S)-3-(4-methyl-1,2,4-triazol-3-yl)-1-piperidin-1-ylsulfonylpiperidine (PubChem CID 94159166) has the molecular formula C13H23N5O2S and a molecular weight of 313.43 g/mol. Its IUPAC name is (3S)-3-(4-methyl-1,2,4-triazol-3-yl)-1-piperidin-1-ylsulfonylpiperidine.

Molecular Properties

Compound Name(3S)-3-(4-methyl-1,2,4-triazol-3-yl)-1-piperidin-1-ylsulfonylpiperidine
PubChem CID94159166
Molecular FormulaC13H23N5O2S
Molecular Weight313.43 g/mol
Exact Mass313.16
IUPAC Name(3S)-3-(4-methyl-1,2,4-triazol-3-yl)-1-piperidin-1-ylsulfonylpiperidine
SMILESCn1cnnc1[C@H]1CCCN(S(=O)(=O)N2CCCCC2)C1
InChIInChI=1S/C13H23N5O2S/c1-16-11-14-15-13(16)12-6-5-9-18(10-12)21(19,20)17-7-3-2-4-8-17/h11-12H,2-10H2,1H3/t12-/m0/s1
InChIKeyRMCXEBDWVQDXFI-LBPRGKRZSA-N
XLogP0.73
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-methyl-1,2,4-triazol-3-yl)-1-piperidin-1-ylsulfonylpiperidine?
The IUPAC name of (3S)-3-(4-methyl-1,2,4-triazol-3-yl)-1-piperidin-1-ylsulfonylpiperidine (CID 94159166) is (3S)-3-(4-methyl-1,2,4-triazol-3-yl)-1-piperidin-1-ylsulfonylpiperidine.
What is the SMILES notation for (3S)-3-(4-methyl-1,2,4-triazol-3-yl)-1-piperidin-1-ylsulfonylpiperidine?
The canonical SMILES for (3S)-3-(4-methyl-1,2,4-triazol-3-yl)-1-piperidin-1-ylsulfonylpiperidine is Cn1cnnc1[C@H]1CCCN(S(=O)(=O)N2CCCCC2)C1.
What is the InChIKey of (3S)-3-(4-methyl-1,2,4-triazol-3-yl)-1-piperidin-1-ylsulfonylpiperidine?
The InChIKey is RMCXEBDWVQDXFI-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H23N5O2S/c1-16-11-14-15-13(16)12-6-5-9-18(10-12)21(19,20)17-7-3-2-4-8-17/h11-12H,2-10H2,1H3/t12-/m0/s1.
What are the key properties of (3S)-3-(4-methyl-1,2,4-triazol-3-yl)-1-piperidin-1-ylsulfonylpiperidine?
(3S)-3-(4-methyl-1,2,4-triazol-3-yl)-1-piperidin-1-ylsulfonylpiperidine has a molecular weight of 313.43 g/mol, XLogP of 0.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-methyl-1,2,4-triazol-3-yl)-1-piperidin-1-ylsulfonylpiperidine is sourced from PubChem (CID 94159166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).