(3R)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-1-[(E)-3-phenylprop-2-enyl]piperidine

C20H26N4S — CID 28809780

IUPAC(3R)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-1-[(E)-3-phenylprop-2-enyl]piperidine
SMILESC=CCSc1nnc([C@@H]2CCCN(C/C=C/c3ccccc3)C2)n1C
InChIInChI=1S/C20H26N4S/c1-3-15-25-20-22-21-19(23(20)2)18-12-8-14-24(16-18)13-7-11-17-9-5-4-6-10-17/h3-7,9-11,18H,1,8,12-16H2,2H3/b11-7+/t18-/m1/s1
InChIKeyLBUPVWHKPAHXPX-JGZYNSJSSA-N
MW354.52 g/mol
LogP3.99
Rot. Bonds7

About (3R)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-1-[(E)-3-phenylprop-2-enyl]piperidine

(3R)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-1-[(E)-3-phenylprop-2-enyl]piperidine (PubChem CID 28809780) has the molecular formula C20H26N4S and a molecular weight of 354.52 g/mol. Its IUPAC name is (3R)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-1-[(E)-3-phenylprop-2-enyl]piperidine.

Molecular Properties

Compound Name(3R)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-1-[(E)-3-phenylprop-2-enyl]piperidine
PubChem CID28809780
Molecular FormulaC20H26N4S
Molecular Weight354.52 g/mol
Exact Mass354.19
IUPAC Name(3R)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-1-[(E)-3-phenylprop-2-enyl]piperidine
SMILESC=CCSc1nnc([C@@H]2CCCN(C/C=C/c3ccccc3)C2)n1C
InChIInChI=1S/C20H26N4S/c1-3-15-25-20-22-21-19(23(20)2)18-12-8-14-24(16-18)13-7-11-17-9-5-4-6-10-17/h3-7,9-11,18H,1,8,12-16H2,2H3/b11-7+/t18-/m1/s1
InChIKeyLBUPVWHKPAHXPX-JGZYNSJSSA-N
XLogP3.99
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(3R)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(E)-3-phenylprop-2-enyl]piperidine
CID 95874627
N,N-dimethyl-1-[4-methyl-5-[(3S)-1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]-1,2,4-triazol-3-yl]methanamine
CID 95882691
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidine
CID 126465931
3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-(3-phenylprop-2-enyl)piperidine
CID 91940765
2-methoxy-4-[[(3R)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]phenol
CID 125179004
3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-[(4-fluorophenyl)methyl]piperidine
CID 45181789
(3R)-1-[(E)-3-phenylprop-2-enyl]piperidin-3-ol
CID 30981598
4-[1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]pyrimidine
CID 74242201
[(3R)-1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]methanol
CID 129367097
1-[1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]ethanamine
CID 63845047
2-[3-[(3S)-1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126423577
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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-1-[(E)-3-phenylprop-2-enyl]piperidine?
The IUPAC name of (3R)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-1-[(E)-3-phenylprop-2-enyl]piperidine (CID 28809780) is (3R)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-1-[(E)-3-phenylprop-2-enyl]piperidine.
What is the SMILES notation for (3R)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-1-[(E)-3-phenylprop-2-enyl]piperidine?
The canonical SMILES for (3R)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-1-[(E)-3-phenylprop-2-enyl]piperidine is C=CCSc1nnc([C@@H]2CCCN(C/C=C/c3ccccc3)C2)n1C.
What is the InChIKey of (3R)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-1-[(E)-3-phenylprop-2-enyl]piperidine?
The InChIKey is LBUPVWHKPAHXPX-JGZYNSJSSA-N. The full InChI is InChI=1S/C20H26N4S/c1-3-15-25-20-22-21-19(23(20)2)18-12-8-14-24(16-18)13-7-11-17-9-5-4-6-10-17/h3-7,9-11,18H,1,8,12-16H2,2H3/b11-7+/t18-/m1/s1.
What are the key properties of (3R)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-1-[(E)-3-phenylprop-2-enyl]piperidine?
(3R)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-1-[(E)-3-phenylprop-2-enyl]piperidine has a molecular weight of 354.52 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-1-[(E)-3-phenylprop-2-enyl]piperidine is sourced from PubChem (CID 28809780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).