2-[(3S)-3-[3-[(3-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylbenzonitrile

C23H20ClN7O3S — CID 136811063

About 2-[(3S)-3-[3-[(3-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylbenzonitrile

2-[(3S)-3-[3-[(3-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylbenzonitrile (PubChem CID 136811063) has the molecular formula C23H20ClN7O3S and a molecular weight of 509.98 g/mol. Its IUPAC name is 2-[(3S)-3-[3-[(3-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

• Compound Name: 2-[(3S)-3-[3-[(3-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylbenzonitrile
• PubChem CID: 136811063
• Molecular Formula: C23H20ClN7O3S
• Molecular Weight: 509.98 g/mol
• Exact Mass: 509.10
• IUPAC Name: 2-[(3S)-3-[3-[(3-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylbenzonitrile
• SMILES: N#Cc1ccccc1S(=O)(=O)N1CCC[C@H](c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[nH]2)C1
• InChI: InChI=1S/C23H20ClN7O3S/c24-18-8-3-5-15(11-18)13-31-22-20(28-29-31)23(32)27-21(26-22)17-7-4-10-30(14-17)35(33,34)19-9-2-1-6-16(19)12-25/h1-3,5-6,8-9,11,17H,4,7,10,13-14H2,(H,26,27,32)/t17-/m0/s1
• InChIKey: LQQDRNJCZKPDBL-KRWDZBQOSA-N
• XLogP: 2.66
• TPSA: 137.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.98
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[3-[(3-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylbenzonitrile?

The IUPAC name of 2-[(3S)-3-[3-[(3-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylbenzonitrile (CID 136811063) is 2-[(3S)-3-[3-[(3-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylbenzonitrile.

What is the SMILES notation for 2-[(3S)-3-[3-[(3-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylbenzonitrile?

The canonical SMILES for 2-[(3S)-3-[3-[(3-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylbenzonitrile is N#Cc1ccccc1S(=O)(=O)N1CCC[C@H](c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[nH]2)C1.

What is the InChIKey of 2-[(3S)-3-[3-[(3-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylbenzonitrile?

The InChIKey is LQQDRNJCZKPDBL-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H20ClN7O3S/c24-18-8-3-5-15(11-18)13-31-22-20(28-29-31)23(32)27-21(26-22)17-7-4-10-30(14-17)35(33,34)19-9-2-1-6-16(19)12-25/h1-3,5-6,8-9,11,17H,4,7,10,13-14H2,(H,26,27,32)/t17-/m0/s1.

What are the key properties of 2-[(3S)-3-[3-[(3-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylbenzonitrile?

2-[(3S)-3-[3-[(3-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylbenzonitrile has a molecular weight of 509.98 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-[3-[(3-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 136811063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).