3-methyl-4-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbenzonitrile

C16H19N5O2S — CID 166212530

IUPAC3-methyl-4-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbenzonitrile
SMILESCc1cc(C#N)ccc1S(=O)(=O)N1CCC(c2nncn2C)CC1
InChIInChI=1S/C16H19N5O2S/c1-12-9-13(10-17)3-4-15(12)24(22,23)21-7-5-14(6-8-21)16-19-18-11-20(16)2/h3-4,9,11,14H,5-8H2,1-2H3
InChIKeyOLKGYUDCCWWDIQ-UHFFFAOYSA-N
MW345.43 g/mol
LogP1.56
Rot. Bonds3

About 3-methyl-4-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbenzonitrile

3-methyl-4-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbenzonitrile (PubChem CID 166212530) has the molecular formula C16H19N5O2S and a molecular weight of 345.43 g/mol. Its IUPAC name is 3-methyl-4-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name3-methyl-4-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbenzonitrile
PubChem CID166212530
Molecular FormulaC16H19N5O2S
Molecular Weight345.43 g/mol
Exact Mass345.13
IUPAC Name3-methyl-4-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbenzonitrile
SMILESCc1cc(C#N)ccc1S(=O)(=O)N1CCC(c2nncn2C)CC1
InChIInChI=1S/C16H19N5O2S/c1-12-9-13(10-17)3-4-15(12)24(22,23)21-7-5-14(6-8-21)16-19-18-11-20(16)2/h3-4,9,11,14H,5-8H2,1-2H3
InChIKeyOLKGYUDCCWWDIQ-UHFFFAOYSA-N
XLogP1.56
TPSA91.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile
CID 103828847
4-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile;hydrochloride
CID 119962403
4-(4-amino-3-ethylpiperidin-1-yl)sulfonyl-3-methylbenzonitrile
CID 106998996
4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-3-methylbenzonitrile
CID 119987403
4-(3-methoxy-4-methylpiperidin-1-yl)sulfonyl-3-methylbenzonitrile
CID 102675606
4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylsulfonyl)-3-methylbenzonitrile
CID 106998975
4-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-3-methylbenzonitrile
CID 103698242
4-(4-cyano-2-methylphenyl)sulfonylmorpholine-2-carboxylic acid
CID 103862612
4-(2,6-dimethylpiperidin-1-yl)sulfonyl-3-methylbenzonitrile
CID 106997230
4-cyclopentyl-5-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
CID 121117392
3-methyl-4-[(3S)-3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 124678602
3-chloro-4-(4-propan-2-ylpiperidin-1-yl)sulfonylbenzonitrile
CID 58394684

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 3-methyl-4-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbenzonitrile (CID 166212530) is 3-methyl-4-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 3-methyl-4-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 3-methyl-4-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbenzonitrile is Cc1cc(C#N)ccc1S(=O)(=O)N1CCC(c2nncn2C)CC1.
What is the InChIKey of 3-methyl-4-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbenzonitrile?
The InChIKey is OLKGYUDCCWWDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2S/c1-12-9-13(10-17)3-4-15(12)24(22,23)21-7-5-14(6-8-21)16-19-18-11-20(16)2/h3-4,9,11,14H,5-8H2,1-2H3.
What are the key properties of 3-methyl-4-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbenzonitrile?
3-methyl-4-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbenzonitrile has a molecular weight of 345.43 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 166212530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).