5-chloro-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]sulfonylbenzonitrile

C19H22ClN5O2S — CID 75373960

IUPAC5-chloro-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1cc(Cl)ccc1S(=O)(=O)N1CCCC(c2nnc3n2CCCCC3)C1
InChIInChI=1S/C19H22ClN5O2S/c20-16-7-8-17(15(11-16)12-21)28(26,27)24-9-4-5-14(13-24)19-23-22-18-6-2-1-3-10-25(18)19/h7-8,11,14H,1-6,9-10,13H2
InChIKeyVFABQUAMLRCZQL-UHFFFAOYSA-N
MW419.94 g/mol
LogP3.10
Rot. Bonds3

About 5-chloro-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]sulfonylbenzonitrile

5-chloro-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]sulfonylbenzonitrile (PubChem CID 75373960) has the molecular formula C19H22ClN5O2S and a molecular weight of 419.94 g/mol. Its IUPAC name is 5-chloro-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name5-chloro-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]sulfonylbenzonitrile
PubChem CID75373960
Molecular FormulaC19H22ClN5O2S
Molecular Weight419.94 g/mol
Exact Mass419.12
IUPAC Name5-chloro-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1cc(Cl)ccc1S(=O)(=O)N1CCCC(c2nnc3n2CCCCC3)C1
InChIInChI=1S/C19H22ClN5O2S/c20-16-7-8-17(15(11-16)12-21)28(26,27)24-9-4-5-14(13-24)19-23-22-18-6-2-1-3-10-25(18)19/h7-8,11,14H,1-6,9-10,13H2
InChIKeyVFABQUAMLRCZQL-UHFFFAOYSA-N
XLogP3.10
TPSA91.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.94
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-chloro-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]sulfonylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 5-chloro-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]sulfonylbenzonitrile (CID 75373960) is 5-chloro-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 5-chloro-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 5-chloro-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]sulfonylbenzonitrile is N#Cc1cc(Cl)ccc1S(=O)(=O)N1CCCC(c2nnc3n2CCCCC3)C1.
What is the InChIKey of 5-chloro-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]sulfonylbenzonitrile?
The InChIKey is VFABQUAMLRCZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5O2S/c20-16-7-8-17(15(11-16)12-21)28(26,27)24-9-4-5-14(13-24)19-23-22-18-6-2-1-3-10-25(18)19/h7-8,11,14H,1-6,9-10,13H2.
What are the key properties of 5-chloro-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]sulfonylbenzonitrile?
5-chloro-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]sulfonylbenzonitrile has a molecular weight of 419.94 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 75373960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).