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

C19H14Cl2F3N5O2 — CID 54580871

IUPAC6,8-dichloro-4-[[5-pyridin-2-yl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2c(Cl)cc(Cl)cc2N1Cc1nnc(-c2ccccn2)n1CCC(F)(F)F
InChIInChI=1S/C19H14Cl2F3N5O2/c20-11-7-12(21)17-14(8-11)29(16(30)10-31-17)9-15-26-27-18(13-3-1-2-5-25-13)28(15)6-4-19(22,23)24/h1-3,5,7-8H,4,6,9-10H2
InChIKeyGNELDGMRTGELTM-UHFFFAOYSA-N
MW472.25 g/mol
LogP4.52
Rot. Bonds5

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

6,8-dichloro-4-[[5-pyridin-2-yl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one (PubChem CID 54580871) has the molecular formula C19H14Cl2F3N5O2 and a molecular weight of 472.25 g/mol. Its IUPAC name is 6,8-dichloro-4-[[5-pyridin-2-yl-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-pyridin-2-yl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one
PubChem CID54580871
Molecular FormulaC19H14Cl2F3N5O2
Molecular Weight472.25 g/mol
Exact Mass471.05
IUPAC Name6,8-dichloro-4-[[5-pyridin-2-yl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2c(Cl)cc(Cl)cc2N1Cc1nnc(-c2ccccn2)n1CCC(F)(F)F
InChIInChI=1S/C19H14Cl2F3N5O2/c20-11-7-12(21)17-14(8-11)29(16(30)10-31-17)9-15-26-27-18(13-3-1-2-5-25-13)28(15)6-4-19(22,23)24/h1-3,5,7-8H,4,6,9-10H2
InChIKeyGNELDGMRTGELTM-UHFFFAOYSA-N
XLogP4.52
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.25
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-4-[[5-pyridin-2-yl-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-pyridin-2-yl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one (CID 54580871) is 6,8-dichloro-4-[[5-pyridin-2-yl-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-pyridin-2-yl-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-pyridin-2-yl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one is O=C1COc2c(Cl)cc(Cl)cc2N1Cc1nnc(-c2ccccn2)n1CCC(F)(F)F.
What is the InChIKey of 6,8-dichloro-4-[[5-pyridin-2-yl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one?
The InChIKey is GNELDGMRTGELTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2F3N5O2/c20-11-7-12(21)17-14(8-11)29(16(30)10-31-17)9-15-26-27-18(13-3-1-2-5-25-13)28(15)6-4-19(22,23)24/h1-3,5,7-8H,4,6,9-10H2.
What are the key properties of 6,8-dichloro-4-[[5-pyridin-2-yl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one?
6,8-dichloro-4-[[5-pyridin-2-yl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one has a molecular weight of 472.25 g/mol, XLogP of 4.52, 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-pyridin-2-yl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 54580871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).