1-[(E)-2-methylbut-2-enyl]-4-[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine

C20H35N5S — CID 29218146

IUPAC1-[(E)-2-methylbut-2-enyl]-4-[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine
SMILESC/C=C(\C)CN1CCC(c2nnc(SCCN3CCCCC3)n2C)CC1
InChIInChI=1S/C20H35N5S/c1-4-17(2)16-25-12-8-18(9-13-25)19-21-22-20(23(19)3)26-15-14-24-10-6-5-7-11-24/h4,18H,5-16H2,1-3H3/b17-4+
InChIKeyHKNCTKJCKDRMSZ-HAVNEIBRSA-N
MW377.60 g/mol
LogP3.54
Rot. Bonds7

About 1-[(E)-2-methylbut-2-enyl]-4-[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine

1-[(E)-2-methylbut-2-enyl]-4-[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine (PubChem CID 29218146) has the molecular formula C20H35N5S and a molecular weight of 377.60 g/mol. Its IUPAC name is 1-[(E)-2-methylbut-2-enyl]-4-[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine.

Molecular Properties

Compound Name1-[(E)-2-methylbut-2-enyl]-4-[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine
PubChem CID29218146
Molecular FormulaC20H35N5S
Molecular Weight377.60 g/mol
Exact Mass377.26
IUPAC Name1-[(E)-2-methylbut-2-enyl]-4-[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine
SMILESC/C=C(\C)CN1CCC(c2nnc(SCCN3CCCCC3)n2C)CC1
InChIInChI=1S/C20H35N5S/c1-4-17(2)16-25-12-8-18(9-13-25)19-21-22-20(23(19)3)26-15-14-24-10-6-5-7-11-24/h4,18H,5-16H2,1-3H3/b17-4+
InChIKeyHKNCTKJCKDRMSZ-HAVNEIBRSA-N
XLogP3.54
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.60
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

1-methyl-4-({4-methyl-5-[1-(3-methylbut-2-en-1-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)piperazine
CID 72847595
1-[2-[(5-Cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine
CID 9168999
3-[5-(allylthio)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[(2E)-2-methyl-2-buten-1-yl]piperidine
CID 45218632
3-(2-Cyclopentylethyl)-5-(3-methylbut-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 69770243
(3R)-1-[(E)-2-methylbut-2-enyl]-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidine
CID 26317787
(3S)-1-[(E)-2-methylbut-2-enyl]-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidine
CID 26317791
1-(cyclohexylmethyl)-4-(4-methyl-5-{[2-(1-piperidinyl)ethyl]thio}-4H-1,2,4-triazol-3-yl)piperidine
CID 26346637
3-[5-(allylthio)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(cyclohexylmethyl)piperidine
CID 45208717
1-[(2E)-hex-2-en-1-yl]-4-{[4-methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}piperidine
CID 50954231
4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[3-(methylthio)propyl]piperidine
CID 70773596
1-Hex-2-enyl-4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidine
CID 72080759
1-(3-methylbut-2-en-1-yl)-4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
CID 72847281

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-methylbut-2-enyl]-4-[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine?
The IUPAC name of 1-[(E)-2-methylbut-2-enyl]-4-[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine (CID 29218146) is 1-[(E)-2-methylbut-2-enyl]-4-[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine.
What is the SMILES notation for 1-[(E)-2-methylbut-2-enyl]-4-[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine?
The canonical SMILES for 1-[(E)-2-methylbut-2-enyl]-4-[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine is C/C=C(\C)CN1CCC(c2nnc(SCCN3CCCCC3)n2C)CC1.
What is the InChIKey of 1-[(E)-2-methylbut-2-enyl]-4-[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine?
The InChIKey is HKNCTKJCKDRMSZ-HAVNEIBRSA-N. The full InChI is InChI=1S/C20H35N5S/c1-4-17(2)16-25-12-8-18(9-13-25)19-21-22-20(23(19)3)26-15-14-24-10-6-5-7-11-24/h4,18H,5-16H2,1-3H3/b17-4+.
What are the key properties of 1-[(E)-2-methylbut-2-enyl]-4-[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine?
1-[(E)-2-methylbut-2-enyl]-4-[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine has a molecular weight of 377.60 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-methylbut-2-enyl]-4-[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine is sourced from PubChem (CID 29218146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).