2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone

C19H24N4OS2 — CID 21012720

IUPAC2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
SMILESC=CCn1c(CSc2ccccc2)nnc1SCC(=O)N1CCCCC1
InChIInChI=1S/C19H24N4OS2/c1-2-11-23-17(14-25-16-9-5-3-6-10-16)20-21-19(23)26-15-18(24)22-12-7-4-8-13-22/h2-3,5-6,9-10H,1,4,7-8,11-15H2
InChIKeyMQCFERKFZAACJO-UHFFFAOYSA-N
MW388.56 g/mol
LogP3.86
Rot. Bonds8

About 2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone

2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone (PubChem CID 21012720) has the molecular formula C19H24N4OS2 and a molecular weight of 388.56 g/mol. Its IUPAC name is 2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
PubChem CID21012720
Molecular FormulaC19H24N4OS2
Molecular Weight388.56 g/mol
Exact Mass388.14
IUPAC Name2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
SMILESC=CCn1c(CSc2ccccc2)nnc1SCC(=O)N1CCCCC1
InChIInChI=1S/C19H24N4OS2/c1-2-11-23-17(14-25-16-9-5-3-6-10-16)20-21-19(23)26-15-18(24)22-12-7-4-8-13-22/h2-3,5-6,9-10H,1,4,7-8,11-15H2
InChIKeyMQCFERKFZAACJO-UHFFFAOYSA-N
XLogP3.86
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone with MolForge

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Launch Full Analysis

Related Compounds

1-(azepan-1-yl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 21013984
2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3-prop-2-enylquinazolin-4-one
CID 769355
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 40963449
4-[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-N-phenylpiperazine-1-carboxamide
CID 24522323
2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 21013735
1-(azepan-1-yl)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 78764585
2-fluoro-N-[[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126356879
2-[[5-(2-phenylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 53263246
2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 40914153
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-1-piperidin-1-ylethanone
CID 75856525
3-[2-(4-methylphenoxy)ethylsulfanyl]-5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazole
CID 21012692
2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 126221799

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone (CID 21012720) is 2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone is C=CCn1c(CSc2ccccc2)nnc1SCC(=O)N1CCCCC1.
What is the InChIKey of 2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
The InChIKey is MQCFERKFZAACJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4OS2/c1-2-11-23-17(14-25-16-9-5-3-6-10-16)20-21-19(23)26-15-18(24)22-12-7-4-8-13-22/h2-3,5-6,9-10H,1,4,7-8,11-15H2.
What are the key properties of 2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone has a molecular weight of 388.56 g/mol, XLogP of 3.86, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 21012720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).