4-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-6-[2-(1-methyltetrazol-5-yl)acetyl]-1,2,4-triazine-3,5-dione

C16H13F4N7O3 — CID 157289185

IUPAC4-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-6-[2-(1-methyltetrazol-5-yl)acetyl]-1,2,4-triazine-3,5-dione
SMILESCn1nnnc1CC(=O)c1nn(C)c(=O)n(Cc2cccc(F)c2C(F)(F)F)c1=O
InChIInChI=1S/C16H13F4N7O3/c1-25-11(21-23-24-25)6-10(28)13-14(29)27(15(30)26(2)22-13)7-8-4-3-5-9(17)12(8)16(18,19)20/h3-5H,6-7H2,1-2H3
InChIKeyBAPDXTPTXLERED-UHFFFAOYSA-N
MW427.32 g/mol
LogP0.10
Rot. Bonds5

About 4-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-6-[2-(1-methyltetrazol-5-yl)acetyl]-1,2,4-triazine-3,5-dione

4-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-6-[2-(1-methyltetrazol-5-yl)acetyl]-1,2,4-triazine-3,5-dione (PubChem CID 157289185) has the molecular formula C16H13F4N7O3 and a molecular weight of 427.32 g/mol. Its IUPAC name is 4-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-6-[2-(1-methyltetrazol-5-yl)acetyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name4-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-6-[2-(1-methyltetrazol-5-yl)acetyl]-1,2,4-triazine-3,5-dione
PubChem CID157289185
Molecular FormulaC16H13F4N7O3
Molecular Weight427.32 g/mol
Exact Mass427.10
IUPAC Name4-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-6-[2-(1-methyltetrazol-5-yl)acetyl]-1,2,4-triazine-3,5-dione
SMILESCn1nnnc1CC(=O)c1nn(C)c(=O)n(Cc2cccc(F)c2C(F)(F)F)c1=O
InChIInChI=1S/C16H13F4N7O3/c1-25-11(21-23-24-25)6-10(28)13-14(29)27(15(30)26(2)22-13)7-8-4-3-5-9(17)12(8)16(18,19)20/h3-5H,6-7H2,1-2H3
InChIKeyBAPDXTPTXLERED-UHFFFAOYSA-N
XLogP0.10
TPSA117.56 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.32
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

4-[(2,3-difluorophenyl)methyl]-2-methyl-N-(1-methyltetrazol-5-yl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 118652755
6-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-ethyl-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid
CID 121248582
ethyl 1-(1-ethylbenzimidazol-5-yl)-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate
CID 90022416
[3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-5-yl)pyrimidin-5-yl] hydrogen carbonate
CID 121248542
[3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxopyrimidin-5-yl] hydrogen carbonate
CID 121248518
N-ethyl-4-[(2-fluorophenyl)methyl]-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
CID 46005652
2-(1-methyltetrazol-5-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 110500529
ethyl 3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxopiperidin-1-yl)phenyl]pyrimidine-5-carboxylate
CID 157053537
[1-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate
CID 90013458
4-[[4-(difluoromethyl)phenyl]methyl]-2-methyl-N-(1-methyltetrazol-5-yl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 118652762
6-amino-3-[(2-fluorophenyl)methyl]-1-propyl-5-(2,2,2-trifluoroacetyl)pyrimidine-2,4-dione
CID 2418817
N-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]hydroxylamine
CID 117298129

Frequently Asked Questions

What is the IUPAC name of 4-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-6-[2-(1-methyltetrazol-5-yl)acetyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 4-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-6-[2-(1-methyltetrazol-5-yl)acetyl]-1,2,4-triazine-3,5-dione (CID 157289185) is 4-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-6-[2-(1-methyltetrazol-5-yl)acetyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 4-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-6-[2-(1-methyltetrazol-5-yl)acetyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 4-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-6-[2-(1-methyltetrazol-5-yl)acetyl]-1,2,4-triazine-3,5-dione is Cn1nnnc1CC(=O)c1nn(C)c(=O)n(Cc2cccc(F)c2C(F)(F)F)c1=O.
What is the InChIKey of 4-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-6-[2-(1-methyltetrazol-5-yl)acetyl]-1,2,4-triazine-3,5-dione?
The InChIKey is BAPDXTPTXLERED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F4N7O3/c1-25-11(21-23-24-25)6-10(28)13-14(29)27(15(30)26(2)22-13)7-8-4-3-5-9(17)12(8)16(18,19)20/h3-5H,6-7H2,1-2H3.
What are the key properties of 4-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-6-[2-(1-methyltetrazol-5-yl)acetyl]-1,2,4-triazine-3,5-dione?
4-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-6-[2-(1-methyltetrazol-5-yl)acetyl]-1,2,4-triazine-3,5-dione has a molecular weight of 427.32 g/mol, XLogP of 0.10, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-6-[2-(1-methyltetrazol-5-yl)acetyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 157289185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).