3-bromo-5-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbenzonitrile

C17H20BrN5O2S — CID 75400362

IUPAC3-bromo-5-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbenzonitrile
SMILESCC(C)n1cnnc1C1CCCN(S(=O)(=O)c2cc(Br)cc(C#N)c2)C1
InChIInChI=1S/C17H20BrN5O2S/c1-12(2)23-11-20-21-17(23)14-4-3-5-22(10-14)26(24,25)16-7-13(9-19)6-15(18)8-16/h6-8,11-12,14H,3-5,10H2,1-2H3
InChIKeyPUHVENRGHFWIGJ-UHFFFAOYSA-N
MW438.35 g/mol
LogP3.06
Rot. Bonds4

About 3-bromo-5-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbenzonitrile

3-bromo-5-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbenzonitrile (PubChem CID 75400362) has the molecular formula C17H20BrN5O2S and a molecular weight of 438.35 g/mol. Its IUPAC name is 3-bromo-5-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name3-bromo-5-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbenzonitrile
PubChem CID75400362
Molecular FormulaC17H20BrN5O2S
Molecular Weight438.35 g/mol
Exact Mass437.05
IUPAC Name3-bromo-5-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbenzonitrile
SMILESCC(C)n1cnnc1C1CCCN(S(=O)(=O)c2cc(Br)cc(C#N)c2)C1
InChIInChI=1S/C17H20BrN5O2S/c1-12(2)23-11-20-21-17(23)14-4-3-5-22(10-14)26(24,25)16-7-13(9-19)6-15(18)8-16/h6-8,11-12,14H,3-5,10H2,1-2H3
InChIKeyPUHVENRGHFWIGJ-UHFFFAOYSA-N
XLogP3.06
TPSA91.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.35
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-aminopiperidin-1-yl)sulfonyl-5-bromobenzonitrile
CID 119959465
[4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonyl-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone
CID 138998819
3-fluoro-4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile
CID 133448595
1-[(2-propan-2-yl-1H-imidazol-5-yl)sulfonyl]-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine
CID 138998814
(3S)-N-butyl-N-methyl-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine-1-sulfonamide
CID 97257867
3-cyclobutyl-4-propan-2-yl-1,2,4-triazole
CID 115393971
[3-(4-bromophenyl)-1H-pyrazol-5-yl]-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 86906204
(3S)-1-(3-methylphenyl)sulfonyl-3-(1-propan-2-ylimidazol-2-yl)piperidine
CID 97199633
(3R)-3-(4-methyl-1,2,4-triazol-3-yl)-1-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 100665785
2-methyl-6-[(3R)-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyridine-3-carbonitrile
CID 124606695
1-(4-ethoxyphenyl)sulfonyl-4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine
CID 99820829
[(3S)-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone
CID 124682152

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 3-bromo-5-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbenzonitrile (CID 75400362) is 3-bromo-5-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 3-bromo-5-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 3-bromo-5-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbenzonitrile is CC(C)n1cnnc1C1CCCN(S(=O)(=O)c2cc(Br)cc(C#N)c2)C1.
What is the InChIKey of 3-bromo-5-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbenzonitrile?
The InChIKey is PUHVENRGHFWIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN5O2S/c1-12(2)23-11-20-21-17(23)14-4-3-5-22(10-14)26(24,25)16-7-13(9-19)6-15(18)8-16/h6-8,11-12,14H,3-5,10H2,1-2H3.
What are the key properties of 3-bromo-5-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbenzonitrile?
3-bromo-5-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbenzonitrile has a molecular weight of 438.35 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 75400362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).