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

C19H13ClF3N5O — CID 40865322

IUPAC3-(3-chloro-4-methylphenyl)-6-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccc(-n2nnc3c(=O)n(Cc4cccc(C(F)(F)F)c4)cnc32)cc1Cl
InChIInChI=1S/C19H13ClF3N5O/c1-11-5-6-14(8-15(11)20)28-17-16(25-26-28)18(29)27(10-24-17)9-12-3-2-4-13(7-12)19(21,22)23/h2-8,10H,9H2,1H3
InChIKeyAUTZZESMAVWDGU-UHFFFAOYSA-N
MW419.79 g/mol
LogP4.01
Rot. Bonds3

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

3-(3-chloro-4-methylphenyl)-6-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one (PubChem CID 40865322) has the molecular formula C19H13ClF3N5O and a molecular weight of 419.79 g/mol. Its IUPAC name is 3-(3-chloro-4-methylphenyl)-6-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-(3-chloro-4-methylphenyl)-6-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one
PubChem CID40865322
Molecular FormulaC19H13ClF3N5O
Molecular Weight419.79 g/mol
Exact Mass419.08
IUPAC Name3-(3-chloro-4-methylphenyl)-6-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccc(-n2nnc3c(=O)n(Cc4cccc(C(F)(F)F)c4)cnc32)cc1Cl
InChIInChI=1S/C19H13ClF3N5O/c1-11-5-6-14(8-15(11)20)28-17-16(25-26-28)18(29)27(10-24-17)9-12-3-2-4-13(7-12)19(21,22)23/h2-8,10H,9H2,1H3
InChIKeyAUTZZESMAVWDGU-UHFFFAOYSA-N
XLogP4.01
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.79
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-fluorophenyl)-6-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one
CID 7159391
3-(4-methoxyphenyl)-6-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one
CID 6622722
6-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)triazolo[4,5-d]pyrimidin-7-one
CID 7476445
3-(3-chloro-4-methylphenyl)-6-(2-oxopropyl)triazolo[4,5-d]pyrimidin-7-one
CID 7476611
3-(3,4-dimethoxyphenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one
CID 40865388
3-phenyl-6-[[4-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one
CID 7111163
3-(3-chlorophenyl)-6-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 20869665
3-(4-fluorophenyl)-6-[(3-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 20869627
3-(3-chlorophenyl)-6-[(2-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 20869662
6-[(4-chlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-7-one
CID 7476651
3-(3,4-dimethylphenyl)-6-(pyridin-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-one
CID 7162124
3-(4-methoxyphenyl)-6-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one
CID 50787069

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylphenyl)-6-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-(3-chloro-4-methylphenyl)-6-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one (CID 40865322) is 3-(3-chloro-4-methylphenyl)-6-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-(3-chloro-4-methylphenyl)-6-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-(3-chloro-4-methylphenyl)-6-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one is Cc1ccc(-n2nnc3c(=O)n(Cc4cccc(C(F)(F)F)c4)cnc32)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methylphenyl)-6-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is AUTZZESMAVWDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N5O/c1-11-5-6-14(8-15(11)20)28-17-16(25-26-28)18(29)27(10-24-17)9-12-3-2-4-13(7-12)19(21,22)23/h2-8,10H,9H2,1H3.
What are the key properties of 3-(3-chloro-4-methylphenyl)-6-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one?
3-(3-chloro-4-methylphenyl)-6-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 419.79 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylphenyl)-6-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 40865322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).