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

C15H16ClN5O2S — CID 136532516

IUPAC4-chloro-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbenzonitrile
SMILESCc1nc(C2CCCN(S(=O)(=O)c3cc(C#N)ccc3Cl)C2)n[nH]1
InChIInChI=1S/C15H16ClN5O2S/c1-10-18-15(20-19-10)12-3-2-6-21(9-12)24(22,23)14-7-11(8-17)4-5-13(14)16/h4-5,7,12H,2-3,6,9H2,1H3,(H,18,19,20)
InChIKeyYMQJUUVNRSHAMQ-UHFFFAOYSA-N
MW365.85 g/mol
LogP2.21
Rot. Bonds3

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

4-chloro-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbenzonitrile (PubChem CID 136532516) has the molecular formula C15H16ClN5O2S and a molecular weight of 365.85 g/mol. Its IUPAC name is 4-chloro-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-chloro-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbenzonitrile
PubChem CID136532516
Molecular FormulaC15H16ClN5O2S
Molecular Weight365.85 g/mol
Exact Mass365.07
IUPAC Name4-chloro-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbenzonitrile
SMILESCc1nc(C2CCCN(S(=O)(=O)c3cc(C#N)ccc3Cl)C2)n[nH]1
InChIInChI=1S/C15H16ClN5O2S/c1-10-18-15(20-19-10)12-3-2-6-21(9-12)24(22,23)14-7-11(8-17)4-5-13(14)16/h4-5,7,12H,2-3,6,9H2,1H3,(H,18,19,20)
InChIKeyYMQJUUVNRSHAMQ-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 ≤ 500365.85
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-chloro-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbenzonitrile (CID 136532516) is 4-chloro-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-chloro-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-chloro-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbenzonitrile is Cc1nc(C2CCCN(S(=O)(=O)c3cc(C#N)ccc3Cl)C2)n[nH]1.
What is the InChIKey of 4-chloro-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbenzonitrile?
The InChIKey is YMQJUUVNRSHAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5O2S/c1-10-18-15(20-19-10)12-3-2-6-21(9-12)24(22,23)14-7-11(8-17)4-5-13(14)16/h4-5,7,12H,2-3,6,9H2,1H3,(H,18,19,20).
What are the key properties of 4-chloro-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbenzonitrile?
4-chloro-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbenzonitrile has a molecular weight of 365.85 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 4-chloro-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 136532516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).