5-methyl-2-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione

C21H25N5O2S2 — CID 27368248

IUPAC5-methyl-2-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione
SMILESC=CCn1c(C)nn(CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c1=S
InChIInChI=1S/C21H25N5O2S2/c1-3-10-25-17(2)22-26(21(25)29)16-23-11-13-24(14-12-23)30(27,28)20-9-8-18-6-4-5-7-19(18)15-20/h3-9,15H,1,10-14,16H2,2H3
InChIKeySHPKJSKHVRDQMF-UHFFFAOYSA-N
MW443.60 g/mol
LogP3.03
Rot. Bonds6

About 5-methyl-2-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione

5-methyl-2-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione (PubChem CID 27368248) has the molecular formula C21H25N5O2S2 and a molecular weight of 443.60 g/mol. Its IUPAC name is 5-methyl-2-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-methyl-2-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione
PubChem CID27368248
Molecular FormulaC21H25N5O2S2
Molecular Weight443.60 g/mol
Exact Mass443.14
IUPAC Name5-methyl-2-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione
SMILESC=CCn1c(C)nn(CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c1=S
InChIInChI=1S/C21H25N5O2S2/c1-3-10-25-17(2)22-26(21(25)29)16-23-11-13-24(14-12-23)30(27,28)20-9-8-18-6-4-5-7-19(18)15-20/h3-9,15H,1,10-14,16H2,2H3
InChIKeySHPKJSKHVRDQMF-UHFFFAOYSA-N
XLogP3.03
TPSA63.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.60
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole-3-thione
CID 9235343
4-benzyl-5-methyl-2-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 27085149
1-(2-methylprop-2-enyl)-4-naphthalen-2-ylsulfonylpiperazine
CID 8692259
2-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole-3-thione
CID 78820098
4-benzyl-2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione
CID 26941317
2-methyl-5-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
CID 8692277
1-methyl-4-naphthalen-2-ylsulfonylpiperazine
CID 872090
4-naphthalen-2-ylsulfonyl-N-prop-2-enylpiperazine-1-carbothioamide
CID 42993067
2-[4-[(4-benzyl-3-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 27084310
2-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione
CID 24505258
1-naphthalen-2-ylsulfonylpyrrolidine
CID 819722
3-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-benzoxazol-2-one
CID 2497260

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione?
The IUPAC name of 5-methyl-2-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione (CID 27368248) is 5-methyl-2-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-methyl-2-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione?
The canonical SMILES for 5-methyl-2-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione is C=CCn1c(C)nn(CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c1=S.
What is the InChIKey of 5-methyl-2-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione?
The InChIKey is SHPKJSKHVRDQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S2/c1-3-10-25-17(2)22-26(21(25)29)16-23-11-13-24(14-12-23)30(27,28)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 5-methyl-2-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione?
5-methyl-2-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione has a molecular weight of 443.60 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 27368248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).