2-methyl-6-[2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbenzonitrile

C16H19N5O2S — CID 119051789

IUPAC2-methyl-6-[2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbenzonitrile
SMILESCc1nc(C2CCCCN2S(=O)(=O)c2cccc(C)c2C#N)n[nH]1
InChIInChI=1S/C16H19N5O2S/c1-11-6-5-8-15(13(11)10-17)24(22,23)21-9-4-3-7-14(21)16-18-12(2)19-20-16/h5-6,8,14H,3-4,7,9H2,1-2H3,(H,18,19,20)
InChIKeyAMABFRUOAXKCNO-UHFFFAOYSA-N
MW345.43 g/mol
LogP2.21
Rot. Bonds3

About 2-methyl-6-[2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbenzonitrile

2-methyl-6-[2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbenzonitrile (PubChem CID 119051789) has the molecular formula C16H19N5O2S and a molecular weight of 345.43 g/mol. Its IUPAC name is 2-methyl-6-[2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-methyl-6-[2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbenzonitrile
PubChem CID119051789
Molecular FormulaC16H19N5O2S
Molecular Weight345.43 g/mol
Exact Mass345.13
IUPAC Name2-methyl-6-[2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbenzonitrile
SMILESCc1nc(C2CCCCN2S(=O)(=O)c2cccc(C)c2C#N)n[nH]1
InChIInChI=1S/C16H19N5O2S/c1-11-6-5-8-15(13(11)10-17)24(22,23)21-9-4-3-7-14(21)16-18-12(2)19-20-16/h5-6,8,14H,3-4,7,9H2,1-2H3,(H,18,19,20)
InChIKeyAMABFRUOAXKCNO-UHFFFAOYSA-N
XLogP2.21
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-methyl-6-[2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbenzonitrile (CID 119051789) is 2-methyl-6-[2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-methyl-6-[2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-methyl-6-[2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbenzonitrile is Cc1nc(C2CCCCN2S(=O)(=O)c2cccc(C)c2C#N)n[nH]1.
What is the InChIKey of 2-methyl-6-[2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbenzonitrile?
The InChIKey is AMABFRUOAXKCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2S/c1-11-6-5-8-15(13(11)10-17)24(22,23)21-9-4-3-7-14(21)16-18-12(2)19-20-16/h5-6,8,14H,3-4,7,9H2,1-2H3,(H,18,19,20).
What are the key properties of 2-methyl-6-[2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbenzonitrile?
2-methyl-6-[2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbenzonitrile has a molecular weight of 345.43 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 119051789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).