1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidine

C19H24N4O2S — CID 126465931

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidine
SMILESC=CCSc1nnc(C2CCCN(Cc3ccc4c(c3)OCO4)C2)n1C
InChIInChI=1S/C19H24N4O2S/c1-3-9-26-19-21-20-18(22(19)2)15-5-4-8-23(12-15)11-14-6-7-16-17(10-14)25-13-24-16/h3,6-7,10,15H,1,4-5,8-9,11-13H2,2H3
InChIKeyCRPTYUZOCANDFH-UHFFFAOYSA-N
MW372.49 g/mol
LogP3.20
Rot. Bonds6

About 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidine

1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidine (PubChem CID 126465931) has the molecular formula C19H24N4O2S and a molecular weight of 372.49 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidine
PubChem CID126465931
Molecular FormulaC19H24N4O2S
Molecular Weight372.49 g/mol
Exact Mass372.16
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidine
SMILESC=CCSc1nnc(C2CCCN(Cc3ccc4c(c3)OCO4)C2)n1C
InChIInChI=1S/C19H24N4O2S/c1-3-9-26-19-21-20-18(22(19)2)15-5-4-8-23(12-15)11-14-6-7-16-17(10-14)25-13-24-16/h3,6-7,10,15H,1,4-5,8-9,11-13H2,2H3
InChIKeyCRPTYUZOCANDFH-UHFFFAOYSA-N
XLogP3.20
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(1,3-benzodioxol-5-ylmethyl)-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

Related Compounds

2-methoxy-4-[[(3R)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]phenol
CID 125179004
1-[(2,3-dimethoxyphenyl)methyl]-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidine
CID 45218868
(3S)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidine
CID 26347361
(3R)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-1-[(E)-3-phenylprop-2-enyl]piperidine
CID 28809780
N-(1,3-benzodioxol-5-yl)-2-[3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide
CID 6489376
4-[[5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 118756696
N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 21373823
3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-[(4-fluorophenyl)methyl]piperidine
CID 45181789
2-(1,3-benzodioxol-5-yl)-1-[4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 6489327
1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 154762946
1-(1,3-benzodioxol-5-ylmethyl)azepane
CID 765340
2-[[(3R)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1H-indole
CID 26344569

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidine (CID 126465931) is 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidine is C=CCSc1nnc(C2CCCN(Cc3ccc4c(c3)OCO4)C2)n1C.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidine?
The InChIKey is CRPTYUZOCANDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2S/c1-3-9-26-19-21-20-18(22(19)2)15-5-4-8-23(12-15)11-14-6-7-16-17(10-14)25-13-24-16/h3,6-7,10,15H,1,4-5,8-9,11-13H2,2H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidine?
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidine has a molecular weight of 372.49 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidine is sourced from PubChem (CID 126465931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).