2-[4-[(4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile

C17H20N6O2S2 — CID 9240005

IUPAC2-[4-[(4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESC=CCn1cnn(CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1=S
InChIInChI=1S/C17H20N6O2S2/c1-2-7-21-13-19-23(17(21)26)14-20-8-10-22(11-9-20)27(24,25)16-6-4-3-5-15(16)12-18/h2-6,13H,1,7-11,14H2
InChIKeyRSEGZVSSUUOMTC-UHFFFAOYSA-N
MW404.52 g/mol
LogP1.44
Rot. Bonds6

About 2-[4-[(4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile

2-[4-[(4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 9240005) has the molecular formula C17H20N6O2S2 and a molecular weight of 404.52 g/mol. Its IUPAC name is 2-[4-[(4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-[(4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile
PubChem CID9240005
Molecular FormulaC17H20N6O2S2
Molecular Weight404.52 g/mol
Exact Mass404.11
IUPAC Name2-[4-[(4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESC=CCn1cnn(CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1=S
InChIInChI=1S/C17H20N6O2S2/c1-2-7-21-13-19-23(17(21)26)14-20-8-10-22(11-9-20)27(24,25)16-6-4-3-5-15(16)12-18/h2-6,13H,1,7-11,14H2
InChIKeyRSEGZVSSUUOMTC-UHFFFAOYSA-N
XLogP1.44
TPSA87.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-prop-2-enylpiperazin-1-yl)sulfonylbenzonitrile
CID 9255054
2-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione
CID 24505258
2-[4-[(4-benzyl-3-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 27084310
4-prop-2-enyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 9232122
2-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4846784
2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 51294854
2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 9286837
2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 38506453
(2S)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-prop-2-enylpropanamide
CID 40758746
2-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonylbenzonitrile
CID 122334539
2-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]sulfonylbenzonitrile
CID 31012765
2-[4-(6-pyrazol-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonylbenzonitrile
CID 122339172

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-[(4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile (CID 9240005) is 2-[4-[(4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-[(4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-[(4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile is C=CCn1cnn(CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1=S.
What is the InChIKey of 2-[4-[(4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is RSEGZVSSUUOMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2S2/c1-2-7-21-13-19-23(17(21)26)14-20-8-10-22(11-9-20)27(24,25)16-6-4-3-5-15(16)12-18/h2-6,13H,1,7-11,14H2.
What are the key properties of 2-[4-[(4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile?
2-[4-[(4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 404.52 g/mol, XLogP of 1.44, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 9240005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).