1-[(2,3-dimethoxyphenyl)methyl]-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidine

C20H28N4O2S — CID 45218868

IUPAC1-[(2,3-dimethoxyphenyl)methyl]-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidine
SMILESC=CCSc1nnc(C2CCCN(Cc3cccc(OC)c3OC)C2)n1C
InChIInChI=1S/C20H28N4O2S/c1-5-12-27-20-22-21-19(23(20)2)16-9-7-11-24(14-16)13-15-8-6-10-17(25-3)18(15)26-4/h5-6,8,10,16H,1,7,9,11-14H2,2-4H3
InChIKeyJDLMQALNAFVHPR-UHFFFAOYSA-N
MW388.54 g/mol
LogP3.49
Rot. Bonds8

About 1-[(2,3-dimethoxyphenyl)methyl]-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidine

1-[(2,3-dimethoxyphenyl)methyl]-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidine (PubChem CID 45218868) has the molecular formula C20H28N4O2S and a molecular weight of 388.54 g/mol. Its IUPAC name is 1-[(2,3-dimethoxyphenyl)methyl]-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidine.

Molecular Properties

Compound Name1-[(2,3-dimethoxyphenyl)methyl]-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidine
PubChem CID45218868
Molecular FormulaC20H28N4O2S
Molecular Weight388.54 g/mol
Exact Mass388.19
IUPAC Name1-[(2,3-dimethoxyphenyl)methyl]-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidine
SMILESC=CCSc1nnc(C2CCCN(Cc3cccc(OC)c3OC)C2)n1C
InChIInChI=1S/C20H28N4O2S/c1-5-12-27-20-22-21-19(23(20)2)16-9-7-11-24(14-16)13-15-8-6-10-17(25-3)18(15)26-4/h5-6,8,10,16H,1,7,9,11-14H2,2-4H3
InChIKeyJDLMQALNAFVHPR-UHFFFAOYSA-N
XLogP3.49
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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
(3R)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-1-[(E)-3-phenylprop-2-enyl]piperidine
CID 28809780
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidine
CID 126465931
4-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine
CID 45227427
3-[(3R)-1-[(2,3-dimethoxyphenyl)methyl]piperidin-3-yl]-1-methylpyrazolo[3,4-b]pyrazine
CID 95855386
1-[(2,3-dimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 23884997
2-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-3-yl]-4-methyl-1H-pyrimidin-6-one
CID 136707369
(3S)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidine
CID 26347361
3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-[(4-fluorophenyl)methyl]piperidine
CID 45181789
(3S)-1-[(2-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)piperidine
CID 96573404
1-[(2,3-dimethoxyphenyl)methyl]-N-methylpyrrolidin-3-amine
CID 113281872
4-[(2,3-dimethoxyphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)morpholine
CID 128996806

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dimethoxyphenyl)methyl]-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidine?
The IUPAC name of 1-[(2,3-dimethoxyphenyl)methyl]-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidine (CID 45218868) is 1-[(2,3-dimethoxyphenyl)methyl]-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidine.
What is the SMILES notation for 1-[(2,3-dimethoxyphenyl)methyl]-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidine?
The canonical SMILES for 1-[(2,3-dimethoxyphenyl)methyl]-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidine is C=CCSc1nnc(C2CCCN(Cc3cccc(OC)c3OC)C2)n1C.
What is the InChIKey of 1-[(2,3-dimethoxyphenyl)methyl]-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidine?
The InChIKey is JDLMQALNAFVHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S/c1-5-12-27-20-22-21-19(23(20)2)16-9-7-11-24(14-16)13-15-8-6-10-17(25-3)18(15)26-4/h5-6,8,10,16H,1,7,9,11-14H2,2-4H3.
What are the key properties of 1-[(2,3-dimethoxyphenyl)methyl]-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidine?
1-[(2,3-dimethoxyphenyl)methyl]-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidine has a molecular weight of 388.54 g/mol, XLogP of 3.49, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dimethoxyphenyl)methyl]-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidine is sourced from PubChem (CID 45218868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).