6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-3-oxo-1,4-benzoxazine-8-carbonitrile

C23H18Cl2F3N5O2 — CID 54580869

About 6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-3-oxo-1,4-benzoxazine-8-carbonitrile

6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-3-oxo-1,4-benzoxazine-8-carbonitrile (PubChem CID 54580869) has the molecular formula C23H18Cl2F3N5O2 and a molecular weight of 524.33 g/mol. Its IUPAC name is 6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-3-oxo-1,4-benzoxazine-8-carbonitrile.

Molecular Properties

• Compound Name: 6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-3-oxo-1,4-benzoxazine-8-carbonitrile
• PubChem CID: 54580869
• Molecular Formula: C23H18Cl2F3N5O2
• Molecular Weight: 524.33 g/mol
• Exact Mass: 523.08
• IUPAC Name: 6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-3-oxo-1,4-benzoxazine-8-carbonitrile
• SMILES: N#Cc1cc(Cl)cc2c1OCC(=O)N2Cc1nnc(CCc2ccc(Cl)cc2)n1CCC(F)(F)F
• InChI: InChI=1S/C23H18Cl2F3N5O2/c24-16-4-1-14(2-5-16)3-6-19-30-31-20(32(19)8-7-23(26,27)28)12-33-18-10-17(25)9-15(11-29)22(18)35-13-21(33)34/h1-2,4-5,9-10H,3,6-8,12-13H2
• InChIKey: IIXOVOBRVAJKJD-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 84.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.33
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-3-oxo-1,4-benzoxazine-8-carbonitrile?

The IUPAC name of 6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-3-oxo-1,4-benzoxazine-8-carbonitrile (CID 54580869) is 6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-3-oxo-1,4-benzoxazine-8-carbonitrile.

What is the SMILES notation for 6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-3-oxo-1,4-benzoxazine-8-carbonitrile?

The canonical SMILES for 6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-3-oxo-1,4-benzoxazine-8-carbonitrile is N#Cc1cc(Cl)cc2c1OCC(=O)N2Cc1nnc(CCc2ccc(Cl)cc2)n1CCC(F)(F)F.

What is the InChIKey of 6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-3-oxo-1,4-benzoxazine-8-carbonitrile?

The InChIKey is IIXOVOBRVAJKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2F3N5O2/c24-16-4-1-14(2-5-16)3-6-19-30-31-20(32(19)8-7-23(26,27)28)12-33-18-10-17(25)9-15(11-29)22(18)35-13-21(33)34/h1-2,4-5,9-10H,3,6-8,12-13H2.

What are the key properties of 6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-3-oxo-1,4-benzoxazine-8-carbonitrile?

6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-3-oxo-1,4-benzoxazine-8-carbonitrile has a molecular weight of 524.33 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-3-oxo-1,4-benzoxazine-8-carbonitrile is sourced from PubChem (CID 54580869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).