3-[6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methyltriazol-4-yl)-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one

C23H19ClN6O5 — CID 171611175

About 3-[6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methyltriazol-4-yl)-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one

3-[6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methyltriazol-4-yl)-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 171611175) has the molecular formula C23H19ClN6O5 and a molecular weight of 494.90 g/mol. Its IUPAC name is 3-[6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methyltriazol-4-yl)-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methyltriazol-4-yl)-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 171611175
• Molecular Formula: C23H19ClN6O5
• Molecular Weight: 494.90 g/mol
• Exact Mass: 494.11
• IUPAC Name: 3-[6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methyltriazol-4-yl)-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: Cc1cc([C@@H](C)Oc2ccc(Cl)nc2-c2noc(=O)[nH]2)c2oc(-c3cnn(C)n3)c(C)c(=O)c2c1
• InChI: InChI=1S/C23H19ClN6O5/c1-10-7-13(12(3)33-16-5-6-17(24)26-18(16)22-27-23(32)35-29-22)21-14(8-10)19(31)11(2)20(34-21)15-9-25-30(4)28-15/h5-9,12H,1-4H3,(H,27,29,32)/t12-/m1/s1
• InChIKey: BCDKYCCZHWTXFR-GFCCVEGCSA-N
• XLogP: 3.74
• TPSA: 141.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.90
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methyltriazol-4-yl)-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methyltriazol-4-yl)-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one (CID 171611175) is 3-[6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methyltriazol-4-yl)-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methyltriazol-4-yl)-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methyltriazol-4-yl)-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one is Cc1cc([C@@H](C)Oc2ccc(Cl)nc2-c2noc(=O)[nH]2)c2oc(-c3cnn(C)n3)c(C)c(=O)c2c1.

What is the InChIKey of 3-[6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methyltriazol-4-yl)-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is BCDKYCCZHWTXFR-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H19ClN6O5/c1-10-7-13(12(3)33-16-5-6-17(24)26-18(16)22-27-23(32)35-29-22)21-14(8-10)19(31)11(2)20(34-21)15-9-25-30(4)28-15/h5-9,12H,1-4H3,(H,27,29,32)/t12-/m1/s1.

What are the key properties of 3-[6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methyltriazol-4-yl)-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?

3-[6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methyltriazol-4-yl)-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 494.90 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methyltriazol-4-yl)-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 171611175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).