2-[2-(3,5-difluorophenyl)ethyl]-6-phenylmethoxy-4-(phenylmethoxymethyl)-1,2,4-triazine-3,5-dione

C26H23F2N3O4 — CID 90035997

IUPAC2-[2-(3,5-difluorophenyl)ethyl]-6-phenylmethoxy-4-(phenylmethoxymethyl)-1,2,4-triazine-3,5-dione
SMILESO=c1c(OCc2ccccc2)nn(CCc2cc(F)cc(F)c2)c(=O)n1COCc1ccccc1
InChIInChI=1S/C26H23F2N3O4/c27-22-13-21(14-23(28)15-22)11-12-31-26(33)30(18-34-16-19-7-3-1-4-8-19)25(32)24(29-31)35-17-20-9-5-2-6-10-20/h1-10,13-15H,11-12,16-18H2
InChIKeyMHDPBPVUTOIURU-UHFFFAOYSA-N
MW479.48 g/mol
LogP3.68
Rot. Bonds10

About 2-[2-(3,5-difluorophenyl)ethyl]-6-phenylmethoxy-4-(phenylmethoxymethyl)-1,2,4-triazine-3,5-dione

2-[2-(3,5-difluorophenyl)ethyl]-6-phenylmethoxy-4-(phenylmethoxymethyl)-1,2,4-triazine-3,5-dione (PubChem CID 90035997) has the molecular formula C26H23F2N3O4 and a molecular weight of 479.48 g/mol. Its IUPAC name is 2-[2-(3,5-difluorophenyl)ethyl]-6-phenylmethoxy-4-(phenylmethoxymethyl)-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[2-(3,5-difluorophenyl)ethyl]-6-phenylmethoxy-4-(phenylmethoxymethyl)-1,2,4-triazine-3,5-dione
PubChem CID90035997
Molecular FormulaC26H23F2N3O4
Molecular Weight479.48 g/mol
Exact Mass479.17
IUPAC Name2-[2-(3,5-difluorophenyl)ethyl]-6-phenylmethoxy-4-(phenylmethoxymethyl)-1,2,4-triazine-3,5-dione
SMILESO=c1c(OCc2ccccc2)nn(CCc2cc(F)cc(F)c2)c(=O)n1COCc1ccccc1
InChIInChI=1S/C26H23F2N3O4/c27-22-13-21(14-23(28)15-22)11-12-31-26(33)30(18-34-16-19-7-3-1-4-8-19)25(32)24(29-31)35-17-20-9-5-2-6-10-20/h1-10,13-15H,11-12,16-18H2
InChIKeyMHDPBPVUTOIURU-UHFFFAOYSA-N
XLogP3.68
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.48
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-difluorophenyl)ethyl]-6-phenylmethoxy-4-(phenylmethoxymethyl)-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[2-(3,5-difluorophenyl)ethyl]-6-phenylmethoxy-4-(phenylmethoxymethyl)-1,2,4-triazine-3,5-dione (CID 90035997) is 2-[2-(3,5-difluorophenyl)ethyl]-6-phenylmethoxy-4-(phenylmethoxymethyl)-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[2-(3,5-difluorophenyl)ethyl]-6-phenylmethoxy-4-(phenylmethoxymethyl)-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[2-(3,5-difluorophenyl)ethyl]-6-phenylmethoxy-4-(phenylmethoxymethyl)-1,2,4-triazine-3,5-dione is O=c1c(OCc2ccccc2)nn(CCc2cc(F)cc(F)c2)c(=O)n1COCc1ccccc1.
What is the InChIKey of 2-[2-(3,5-difluorophenyl)ethyl]-6-phenylmethoxy-4-(phenylmethoxymethyl)-1,2,4-triazine-3,5-dione?
The InChIKey is MHDPBPVUTOIURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N3O4/c27-22-13-21(14-23(28)15-22)11-12-31-26(33)30(18-34-16-19-7-3-1-4-8-19)25(32)24(29-31)35-17-20-9-5-2-6-10-20/h1-10,13-15H,11-12,16-18H2.
What are the key properties of 2-[2-(3,5-difluorophenyl)ethyl]-6-phenylmethoxy-4-(phenylmethoxymethyl)-1,2,4-triazine-3,5-dione?
2-[2-(3,5-difluorophenyl)ethyl]-6-phenylmethoxy-4-(phenylmethoxymethyl)-1,2,4-triazine-3,5-dione has a molecular weight of 479.48 g/mol, XLogP of 3.68, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-difluorophenyl)ethyl]-6-phenylmethoxy-4-(phenylmethoxymethyl)-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 90035997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).