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

C16H26N4S — CID 26317791

IUPAC(3S)-1-[(E)-2-methylbut-2-enyl]-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidine
SMILESC=CCSc1nnc([C@H]2CCCN(C/C(C)=C/C)C2)n1C
InChIInChI=1S/C16H26N4S/c1-5-10-21-16-18-17-15(19(16)4)14-8-7-9-20(12-14)11-13(3)6-2/h5-6,14H,1,7-12H2,2-4H3/b13-6+/t14-/m0/s1
InChIKeyQZUPVGZLKYVCCA-BLXFFLACSA-N
MW306.48 g/mol
LogP3.24
Rot. Bonds6

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

(3S)-1-[(E)-2-methylbut-2-enyl]-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidine (PubChem CID 26317791) has the molecular formula C16H26N4S and a molecular weight of 306.48 g/mol. Its IUPAC name is (3S)-1-[(E)-2-methylbut-2-enyl]-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidine.

Molecular Properties

Compound Name(3S)-1-[(E)-2-methylbut-2-enyl]-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidine
PubChem CID26317791
Molecular FormulaC16H26N4S
Molecular Weight306.48 g/mol
Exact Mass306.19
IUPAC Name(3S)-1-[(E)-2-methylbut-2-enyl]-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidine
SMILESC=CCSc1nnc([C@H]2CCCN(C/C(C)=C/C)C2)n1C
InChIInChI=1S/C16H26N4S/c1-5-10-21-16-18-17-15(19(16)4)14-8-7-9-20(12-14)11-13(3)6-2/h5-6,14H,1,7-12H2,2-4H3/b13-6+/t14-/m0/s1
InChIKeyQZUPVGZLKYVCCA-BLXFFLACSA-N
XLogP3.24
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.48
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S)-1-[(E)-2-methylbut-2-enyl]-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(E)-2-methylbut-2-enyl]-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidine?
The IUPAC name of (3S)-1-[(E)-2-methylbut-2-enyl]-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidine (CID 26317791) is (3S)-1-[(E)-2-methylbut-2-enyl]-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidine.
What is the SMILES notation for (3S)-1-[(E)-2-methylbut-2-enyl]-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidine?
The canonical SMILES for (3S)-1-[(E)-2-methylbut-2-enyl]-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidine is C=CCSc1nnc([C@H]2CCCN(C/C(C)=C/C)C2)n1C.
What is the InChIKey of (3S)-1-[(E)-2-methylbut-2-enyl]-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidine?
The InChIKey is QZUPVGZLKYVCCA-BLXFFLACSA-N. The full InChI is InChI=1S/C16H26N4S/c1-5-10-21-16-18-17-15(19(16)4)14-8-7-9-20(12-14)11-13(3)6-2/h5-6,14H,1,7-12H2,2-4H3/b13-6+/t14-/m0/s1.
What are the key properties of (3S)-1-[(E)-2-methylbut-2-enyl]-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidine?
(3S)-1-[(E)-2-methylbut-2-enyl]-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidine has a molecular weight of 306.48 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(E)-2-methylbut-2-enyl]-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidine is sourced from PubChem (CID 26317791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).