2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone

C22H25N5O3S2 — CID 4842631

IUPAC2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
SMILESC=CCn1c(C)nnc1SCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C22H25N5O3S2/c1-3-10-27-17(2)23-24-22(27)31-16-21(28)25-11-13-26(14-12-25)32(29,30)20-9-8-18-6-4-5-7-19(18)15-20/h3-9,15H,1,10-14,16H2,2H3
InChIKeyJVPYPJXKRZQKEG-UHFFFAOYSA-N
MW471.61 g/mol
LogP2.55
Rot. Bonds7

About 2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone

2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone (PubChem CID 4842631) has the molecular formula C22H25N5O3S2 and a molecular weight of 471.61 g/mol. Its IUPAC name is 2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
PubChem CID4842631
Molecular FormulaC22H25N5O3S2
Molecular Weight471.61 g/mol
Exact Mass471.14
IUPAC Name2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
SMILESC=CCn1c(C)nnc1SCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C22H25N5O3S2/c1-3-10-27-17(2)23-24-22(27)31-16-21(28)25-11-13-26(14-12-25)32(29,30)20-9-8-18-6-4-5-7-19(18)15-20/h3-9,15H,1,10-14,16H2,2H3
InChIKeyJVPYPJXKRZQKEG-UHFFFAOYSA-N
XLogP2.55
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone (CID 4842631) is 2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone is C=CCn1c(C)nnc1SCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1.
What is the InChIKey of 2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone?
The InChIKey is JVPYPJXKRZQKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S2/c1-3-10-27-17(2)23-24-22(27)31-16-21(28)25-11-13-26(14-12-25)32(29,30)20-9-8-18-6-4-5-7-19(18)15-20/h3-9,15H,1,10-14,16H2,2H3.
What are the key properties of 2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone?
2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone has a molecular weight of 471.61 g/mol, XLogP of 2.55, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone is sourced from PubChem (CID 4842631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).