6,8-dichloro-4-[[5-(2-phenylcyclopropyl)-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one

C23H19Cl2F3N4O2 — CID 54580873

IUPAC6,8-dichloro-4-[[5-(2-phenylcyclopropyl)-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2c(Cl)cc(Cl)cc2N1Cc1nnc(C2CC2c2ccccc2)n1CCC(F)(F)F
InChIInChI=1S/C23H19Cl2F3N4O2/c24-14-8-17(25)21-18(9-14)32(20(33)12-34-21)11-19-29-30-22(31(19)7-6-23(26,27)28)16-10-15(16)13-4-2-1-3-5-13/h1-5,8-9,15-16H,6-7,10-12H2
InChIKeyJEROQPSJIRUKDH-UHFFFAOYSA-N
MW511.33 g/mol
LogP5.73
Rot. Bonds6

About 6,8-dichloro-4-[[5-(2-phenylcyclopropyl)-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one

6,8-dichloro-4-[[5-(2-phenylcyclopropyl)-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one (PubChem CID 54580873) has the molecular formula C23H19Cl2F3N4O2 and a molecular weight of 511.33 g/mol. Its IUPAC name is 6,8-dichloro-4-[[5-(2-phenylcyclopropyl)-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6,8-dichloro-4-[[5-(2-phenylcyclopropyl)-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one
PubChem CID54580873
Molecular FormulaC23H19Cl2F3N4O2
Molecular Weight511.33 g/mol
Exact Mass510.08
IUPAC Name6,8-dichloro-4-[[5-(2-phenylcyclopropyl)-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2c(Cl)cc(Cl)cc2N1Cc1nnc(C2CC2c2ccccc2)n1CCC(F)(F)F
InChIInChI=1S/C23H19Cl2F3N4O2/c24-14-8-17(25)21-18(9-14)32(20(33)12-34-21)11-19-29-30-22(31(19)7-6-23(26,27)28)16-10-15(16)13-4-2-1-3-5-13/h1-5,8-9,15-16H,6-7,10-12H2
InChIKeyJEROQPSJIRUKDH-UHFFFAOYSA-N
XLogP5.73
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.33
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-4-[[5-(2-phenylcyclopropyl)-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 6,8-dichloro-4-[[5-(2-phenylcyclopropyl)-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one (CID 54580873) is 6,8-dichloro-4-[[5-(2-phenylcyclopropyl)-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6,8-dichloro-4-[[5-(2-phenylcyclopropyl)-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6,8-dichloro-4-[[5-(2-phenylcyclopropyl)-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one is O=C1COc2c(Cl)cc(Cl)cc2N1Cc1nnc(C2CC2c2ccccc2)n1CCC(F)(F)F.
What is the InChIKey of 6,8-dichloro-4-[[5-(2-phenylcyclopropyl)-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one?
The InChIKey is JEROQPSJIRUKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2F3N4O2/c24-14-8-17(25)21-18(9-14)32(20(33)12-34-21)11-19-29-30-22(31(19)7-6-23(26,27)28)16-10-15(16)13-4-2-1-3-5-13/h1-5,8-9,15-16H,6-7,10-12H2.
What are the key properties of 6,8-dichloro-4-[[5-(2-phenylcyclopropyl)-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one?
6,8-dichloro-4-[[5-(2-phenylcyclopropyl)-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one has a molecular weight of 511.33 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-4-[[5-(2-phenylcyclopropyl)-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 54580873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).