2-[[3,5-difluoro-4-(1-methylpyrazol-4-yl)oxyphenyl]methyl]-1,2,4-triazine-3,5-dione

C14H11F2N5O3 — CID 167251787

IUPAC2-[[3,5-difluoro-4-(1-methylpyrazol-4-yl)oxyphenyl]methyl]-1,2,4-triazine-3,5-dione
SMILESCn1cc(Oc2c(F)cc(Cn3ncc(=O)[nH]c3=O)cc2F)cn1
InChIInChI=1S/C14H11F2N5O3/c1-20-7-9(4-17-20)24-13-10(15)2-8(3-11(13)16)6-21-14(23)19-12(22)5-18-21/h2-5,7H,6H2,1H3,(H,19,22,23)
InChIKeyDKTDBIXXCZAEDD-UHFFFAOYSA-N
MW335.27 g/mol
LogP0.78
Rot. Bonds4

About 2-[[3,5-difluoro-4-(1-methylpyrazol-4-yl)oxyphenyl]methyl]-1,2,4-triazine-3,5-dione

2-[[3,5-difluoro-4-(1-methylpyrazol-4-yl)oxyphenyl]methyl]-1,2,4-triazine-3,5-dione (PubChem CID 167251787) has the molecular formula C14H11F2N5O3 and a molecular weight of 335.27 g/mol. Its IUPAC name is 2-[[3,5-difluoro-4-(1-methylpyrazol-4-yl)oxyphenyl]methyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[[3,5-difluoro-4-(1-methylpyrazol-4-yl)oxyphenyl]methyl]-1,2,4-triazine-3,5-dione
PubChem CID167251787
Molecular FormulaC14H11F2N5O3
Molecular Weight335.27 g/mol
Exact Mass335.08
IUPAC Name2-[[3,5-difluoro-4-(1-methylpyrazol-4-yl)oxyphenyl]methyl]-1,2,4-triazine-3,5-dione
SMILESCn1cc(Oc2c(F)cc(Cn3ncc(=O)[nH]c3=O)cc2F)cn1
InChIInChI=1S/C14H11F2N5O3/c1-20-7-9(4-17-20)24-13-10(15)2-8(3-11(13)16)6-21-14(23)19-12(22)5-18-21/h2-5,7H,6H2,1H3,(H,19,22,23)
InChIKeyDKTDBIXXCZAEDD-UHFFFAOYSA-N
XLogP0.78
TPSA94.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.27
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[3,5-difluoro-4-(1-methylpyrazol-4-yl)oxyphenyl]methyl]-1,2,4-triazine-3,5-dione with MolForge

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Related Compounds

2-[[2,6-dichloro-4-(3,4,5-trifluorophenoxy)phenyl]methyl]-1,2,4-triazine-3,5-dione
CID 167252420
2-[[3,5-dichloro-4-(2-chlorophenoxy)phenyl]methyl]-1,2,4-triazine-3,5-dione
CID 167252419
2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]-1,2,4-triazine-3,5-dione
CID 167252407
3,4-difluoro-2-(1-methylpyrazol-4-yl)oxyaniline
CID 116792425
11-[[3,5-difluoro-4-(1-methylpyrazol-4-yl)oxyphenyl]methoxy]-5-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
CID 161238439
2-[3,5-difluoro-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]ethanamine
CID 116804257
[3-fluoro-5-(1-methylpyrazol-4-yl)oxyphenyl]methanol
CID 106530236
4-[5-(chloromethyl)-2-methylphenoxy]-1-methylpyrazole
CID 105406127
2-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-dione
CID 71390982
2-[(2-methylphenyl)methyl]-1,2,4-triazine-3,5-dione
CID 119089149
(9R,12S)-4-[[3,5-difluoro-4-(1-methylpyrazol-4-yl)oxyphenyl]methoxy]-9,12-dimethyl-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
CID 174039871
[3,5-difluoro-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methanamine
CID 102999868

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-difluoro-4-(1-methylpyrazol-4-yl)oxyphenyl]methyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[[3,5-difluoro-4-(1-methylpyrazol-4-yl)oxyphenyl]methyl]-1,2,4-triazine-3,5-dione (CID 167251787) is 2-[[3,5-difluoro-4-(1-methylpyrazol-4-yl)oxyphenyl]methyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[[3,5-difluoro-4-(1-methylpyrazol-4-yl)oxyphenyl]methyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[[3,5-difluoro-4-(1-methylpyrazol-4-yl)oxyphenyl]methyl]-1,2,4-triazine-3,5-dione is Cn1cc(Oc2c(F)cc(Cn3ncc(=O)[nH]c3=O)cc2F)cn1.
What is the InChIKey of 2-[[3,5-difluoro-4-(1-methylpyrazol-4-yl)oxyphenyl]methyl]-1,2,4-triazine-3,5-dione?
The InChIKey is DKTDBIXXCZAEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N5O3/c1-20-7-9(4-17-20)24-13-10(15)2-8(3-11(13)16)6-21-14(23)19-12(22)5-18-21/h2-5,7H,6H2,1H3,(H,19,22,23).
What are the key properties of 2-[[3,5-difluoro-4-(1-methylpyrazol-4-yl)oxyphenyl]methyl]-1,2,4-triazine-3,5-dione?
2-[[3,5-difluoro-4-(1-methylpyrazol-4-yl)oxyphenyl]methyl]-1,2,4-triazine-3,5-dione has a molecular weight of 335.27 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-difluoro-4-(1-methylpyrazol-4-yl)oxyphenyl]methyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 167251787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).