4-[[4-methyl-5-[(2S)-2-methylbutyl]sulfanyl-1,2,4-triazol-3-yl]methyl]piperidine

C14H26N4S — CID 50960958

IUPAC4-[[4-methyl-5-[(2S)-2-methylbutyl]sulfanyl-1,2,4-triazol-3-yl]methyl]piperidine
SMILESCC[C@H](C)CSc1nnc(CC2CCNCC2)n1C
InChIInChI=1S/C14H26N4S/c1-4-11(2)10-19-14-17-16-13(18(14)3)9-12-5-7-15-8-6-12/h11-12,15H,4-10H2,1-3H3/t11-/m0/s1
InChIKeyZOLIBNKRLFKGHE-NSHDSACASA-N
MW282.46 g/mol
LogP2.50
Rot. Bonds6

About 4-[[4-methyl-5-[(2S)-2-methylbutyl]sulfanyl-1,2,4-triazol-3-yl]methyl]piperidine

4-[[4-methyl-5-[(2S)-2-methylbutyl]sulfanyl-1,2,4-triazol-3-yl]methyl]piperidine (PubChem CID 50960958) has the molecular formula C14H26N4S and a molecular weight of 282.46 g/mol. Its IUPAC name is 4-[[4-methyl-5-[(2S)-2-methylbutyl]sulfanyl-1,2,4-triazol-3-yl]methyl]piperidine.

Molecular Properties

Compound Name4-[[4-methyl-5-[(2S)-2-methylbutyl]sulfanyl-1,2,4-triazol-3-yl]methyl]piperidine
PubChem CID50960958
Molecular FormulaC14H26N4S
Molecular Weight282.46 g/mol
Exact Mass282.19
IUPAC Name4-[[4-methyl-5-[(2S)-2-methylbutyl]sulfanyl-1,2,4-triazol-3-yl]methyl]piperidine
SMILESCC[C@H](C)CSc1nnc(CC2CCNCC2)n1C
InChIInChI=1S/C14H26N4S/c1-4-11(2)10-19-14-17-16-13(18(14)3)9-12-5-7-15-8-6-12/h11-12,15H,4-10H2,1-3H3/t11-/m0/s1
InChIKeyZOLIBNKRLFKGHE-NSHDSACASA-N
XLogP2.50
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.46
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-methyl-5-[(2S)-2-methylbutyl]sulfanyl-1,2,4-triazol-3-yl]methyl]piperidine?
The IUPAC name of 4-[[4-methyl-5-[(2S)-2-methylbutyl]sulfanyl-1,2,4-triazol-3-yl]methyl]piperidine (CID 50960958) is 4-[[4-methyl-5-[(2S)-2-methylbutyl]sulfanyl-1,2,4-triazol-3-yl]methyl]piperidine.
What is the SMILES notation for 4-[[4-methyl-5-[(2S)-2-methylbutyl]sulfanyl-1,2,4-triazol-3-yl]methyl]piperidine?
The canonical SMILES for 4-[[4-methyl-5-[(2S)-2-methylbutyl]sulfanyl-1,2,4-triazol-3-yl]methyl]piperidine is CC[C@H](C)CSc1nnc(CC2CCNCC2)n1C.
What is the InChIKey of 4-[[4-methyl-5-[(2S)-2-methylbutyl]sulfanyl-1,2,4-triazol-3-yl]methyl]piperidine?
The InChIKey is ZOLIBNKRLFKGHE-NSHDSACASA-N. The full InChI is InChI=1S/C14H26N4S/c1-4-11(2)10-19-14-17-16-13(18(14)3)9-12-5-7-15-8-6-12/h11-12,15H,4-10H2,1-3H3/t11-/m0/s1.
What are the key properties of 4-[[4-methyl-5-[(2S)-2-methylbutyl]sulfanyl-1,2,4-triazol-3-yl]methyl]piperidine?
4-[[4-methyl-5-[(2S)-2-methylbutyl]sulfanyl-1,2,4-triazol-3-yl]methyl]piperidine has a molecular weight of 282.46 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-methyl-5-[(2S)-2-methylbutyl]sulfanyl-1,2,4-triazol-3-yl]methyl]piperidine is sourced from PubChem (CID 50960958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).