2-[4-[4-(1,2,4-triazol-1-ylmethyl)benzoyl]piperazin-1-yl]sulfonylbenzonitrile

C21H20N6O3S — CID 24679916

IUPAC2-[4-[4-(1,2,4-triazol-1-ylmethyl)benzoyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccc(Cn3cncn3)cc2)CC1
InChIInChI=1S/C21H20N6O3S/c22-13-19-3-1-2-4-20(19)31(29,30)27-11-9-25(10-12-27)21(28)18-7-5-17(6-8-18)14-26-16-23-15-24-26/h1-8,15-16H,9-12,14H2
InChIKeyROGIYFXBFIVLKJ-UHFFFAOYSA-N
MW436.50 g/mol
LogP1.34
Rot. Bonds5

About 2-[4-[4-(1,2,4-triazol-1-ylmethyl)benzoyl]piperazin-1-yl]sulfonylbenzonitrile

2-[4-[4-(1,2,4-triazol-1-ylmethyl)benzoyl]piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 24679916) has the molecular formula C21H20N6O3S and a molecular weight of 436.50 g/mol. Its IUPAC name is 2-[4-[4-(1,2,4-triazol-1-ylmethyl)benzoyl]piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-[4-(1,2,4-triazol-1-ylmethyl)benzoyl]piperazin-1-yl]sulfonylbenzonitrile
PubChem CID24679916
Molecular FormulaC21H20N6O3S
Molecular Weight436.50 g/mol
Exact Mass436.13
IUPAC Name2-[4-[4-(1,2,4-triazol-1-ylmethyl)benzoyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccc(Cn3cncn3)cc2)CC1
InChIInChI=1S/C21H20N6O3S/c22-13-19-3-1-2-4-20(19)31(29,30)27-11-9-25(10-12-27)21(28)18-7-5-17(6-8-18)14-26-16-23-15-24-26/h1-8,15-16H,9-12,14H2
InChIKeyROGIYFXBFIVLKJ-UHFFFAOYSA-N
XLogP1.34
TPSA112.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(4-chlorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4822428
2-[4-(4-fluorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4822354
piperidin-1-yl-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 53001379
2-[4-[4-(4-fluorophenoxy)benzoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 24679940
2-[4-(3,4,5,6-tetrachloropyridine-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 16546937
4-(2-cyanophenyl)sulfonylpiperazine-1-carboxylic acid
CID 175456558
2-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 110805398
2-[4-[4-(4-oxoquinazolin-3-yl)benzoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 24681800
2-[4-(2-phenylacetyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4822233
2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 9286837
(4-methylpiperidin-1-yl)-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 24615697
2-[4-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 98404317

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1,2,4-triazol-1-ylmethyl)benzoyl]piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-[4-(1,2,4-triazol-1-ylmethyl)benzoyl]piperazin-1-yl]sulfonylbenzonitrile (CID 24679916) is 2-[4-[4-(1,2,4-triazol-1-ylmethyl)benzoyl]piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-[4-(1,2,4-triazol-1-ylmethyl)benzoyl]piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-[4-(1,2,4-triazol-1-ylmethyl)benzoyl]piperazin-1-yl]sulfonylbenzonitrile is N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccc(Cn3cncn3)cc2)CC1.
What is the InChIKey of 2-[4-[4-(1,2,4-triazol-1-ylmethyl)benzoyl]piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is ROGIYFXBFIVLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3S/c22-13-19-3-1-2-4-20(19)31(29,30)27-11-9-25(10-12-27)21(28)18-7-5-17(6-8-18)14-26-16-23-15-24-26/h1-8,15-16H,9-12,14H2.
What are the key properties of 2-[4-[4-(1,2,4-triazol-1-ylmethyl)benzoyl]piperazin-1-yl]sulfonylbenzonitrile?
2-[4-[4-(1,2,4-triazol-1-ylmethyl)benzoyl]piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 436.50 g/mol, XLogP of 1.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1,2,4-triazol-1-ylmethyl)benzoyl]piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 24679916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).