3-(3,4-dimethoxyphenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one

C20H16F3N5O3 — CID 40865388

IUPAC3-(3,4-dimethoxyphenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one
SMILESCOc1ccc(-n2nnc3c(=O)n(Cc4ccc(C(F)(F)F)cc4)cnc32)cc1OC
InChIInChI=1S/C20H16F3N5O3/c1-30-15-8-7-14(9-16(15)31-2)28-18-17(25-26-28)19(29)27(11-24-18)10-12-3-5-13(6-4-12)20(21,22)23/h3-9,11H,10H2,1-2H3
InChIKeyZJNWRSTUMTXWFL-UHFFFAOYSA-N
MW431.37 g/mol
LogP3.06
Rot. Bonds5

About 3-(3,4-dimethoxyphenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one

3-(3,4-dimethoxyphenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one (PubChem CID 40865388) has the molecular formula C20H16F3N5O3 and a molecular weight of 431.37 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one
PubChem CID40865388
Molecular FormulaC20H16F3N5O3
Molecular Weight431.37 g/mol
Exact Mass431.12
IUPAC Name3-(3,4-dimethoxyphenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one
SMILESCOc1ccc(-n2nnc3c(=O)n(Cc4ccc(C(F)(F)F)cc4)cnc32)cc1OC
InChIInChI=1S/C20H16F3N5O3/c1-30-15-8-7-14(9-16(15)31-2)28-18-17(25-26-28)19(29)27(11-24-18)10-12-3-5-13(6-4-12)20(21,22)23/h3-9,11H,10H2,1-2H3
InChIKeyZJNWRSTUMTXWFL-UHFFFAOYSA-N
XLogP3.06
TPSA84.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.37
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

6-[(4-chlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-7-one
CID 7476651
3-phenyl-6-[[4-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one
CID 7111163
3-(4-methoxyphenyl)-6-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one
CID 6622722
2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetonitrile
CID 7200078
6-[2-(diethylamino)ethyl]-3-(3,4-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-7-one
CID 43936006
3-(3-chloro-4-methylphenyl)-6-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one
CID 40865322
6-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)triazolo[4,5-d]pyrimidin-7-one
CID 7476445
3-(4-fluorophenyl)-6-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one
CID 7159391
3-(3-chlorophenyl)-6-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 20869665
1-(3,4-dimethylphenyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 20888536
3-(4-methoxyphenyl)-6-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one
CID 50787069
3-(3,4-dimethoxyphenyl)-6-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one
CID 27603981

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one (CID 40865388) is 3-(3,4-dimethoxyphenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one is COc1ccc(-n2nnc3c(=O)n(Cc4ccc(C(F)(F)F)cc4)cnc32)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is ZJNWRSTUMTXWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O3/c1-30-15-8-7-14(9-16(15)31-2)28-18-17(25-26-28)19(29)27(11-24-18)10-12-3-5-13(6-4-12)20(21,22)23/h3-9,11H,10H2,1-2H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one?
3-(3,4-dimethoxyphenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 431.37 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 40865388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).