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

C19H13Cl3F3N5O2 — CID 54580872

IUPAC6,8-dichloro-4-[[5-(5-chloro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2c(Cl)cc(Cl)cc2N1Cc1nnc(-c2ccc(Cl)cn2)n1CCC(F)(F)F
InChIInChI=1S/C19H13Cl3F3N5O2/c20-10-1-2-13(26-7-10)18-28-27-15(29(18)4-3-19(23,24)25)8-30-14-6-11(21)5-12(22)17(14)32-9-16(30)31/h1-2,5-7H,3-4,8-9H2
InChIKeyDGJTZRUKRISFCY-UHFFFAOYSA-N
MW506.70 g/mol
LogP5.18
Rot. Bonds5

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

6,8-dichloro-4-[[5-(5-chloro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one (PubChem CID 54580872) has the molecular formula C19H13Cl3F3N5O2 and a molecular weight of 506.70 g/mol. Its IUPAC name is 6,8-dichloro-4-[[5-(5-chloro-2-pyridinyl)-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-(5-chloro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one
PubChem CID54580872
Molecular FormulaC19H13Cl3F3N5O2
Molecular Weight506.70 g/mol
Exact Mass505.01
IUPAC Name6,8-dichloro-4-[[5-(5-chloro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2c(Cl)cc(Cl)cc2N1Cc1nnc(-c2ccc(Cl)cn2)n1CCC(F)(F)F
InChIInChI=1S/C19H13Cl3F3N5O2/c20-10-1-2-13(26-7-10)18-28-27-15(29(18)4-3-19(23,24)25)8-30-14-6-11(21)5-12(22)17(14)32-9-16(30)31/h1-2,5-7H,3-4,8-9H2
InChIKeyDGJTZRUKRISFCY-UHFFFAOYSA-N
XLogP5.18
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.70
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6,8-dichloro-4-[[5-(5-chloro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one 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 6,8-dichloro-4-[[5-(5-chloro-2-pyridinyl)-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-(5-chloro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one (CID 54580872) is 6,8-dichloro-4-[[5-(5-chloro-2-pyridinyl)-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-(5-chloro-2-pyridinyl)-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-(5-chloro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one is O=C1COc2c(Cl)cc(Cl)cc2N1Cc1nnc(-c2ccc(Cl)cn2)n1CCC(F)(F)F.
What is the InChIKey of 6,8-dichloro-4-[[5-(5-chloro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one?
The InChIKey is DGJTZRUKRISFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl3F3N5O2/c20-10-1-2-13(26-7-10)18-28-27-15(29(18)4-3-19(23,24)25)8-30-14-6-11(21)5-12(22)17(14)32-9-16(30)31/h1-2,5-7H,3-4,8-9H2.
What are the key properties of 6,8-dichloro-4-[[5-(5-chloro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one?
6,8-dichloro-4-[[5-(5-chloro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one has a molecular weight of 506.70 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-4-[[5-(5-chloro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 54580872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).