5-methyl-7-[2-(trifluoromethyl)phenyl]-3-(2,4,6-trimethylphenyl)triazolo[4,5-d]pyrimidine

C21H18F3N5 — CID 18691322

IUPAC5-methyl-7-[2-(trifluoromethyl)phenyl]-3-(2,4,6-trimethylphenyl)triazolo[4,5-d]pyrimidine
SMILESCc1cc(C)c(-n2nnc3c(-c4ccccc4C(F)(F)F)nc(C)nc32)c(C)c1
InChIInChI=1S/C21H18F3N5/c1-11-9-12(2)19(13(3)10-11)29-20-18(27-28-29)17(25-14(4)26-20)15-7-5-6-8-16(15)21(22,23)24/h5-10H,1-4H3
InChIKeyWPRYUTCWSUWZES-UHFFFAOYSA-N
MW397.40 g/mol
LogP5.13
Rot. Bonds2

About 5-methyl-7-[2-(trifluoromethyl)phenyl]-3-(2,4,6-trimethylphenyl)triazolo[4,5-d]pyrimidine

5-methyl-7-[2-(trifluoromethyl)phenyl]-3-(2,4,6-trimethylphenyl)triazolo[4,5-d]pyrimidine (PubChem CID 18691322) has the molecular formula C21H18F3N5 and a molecular weight of 397.40 g/mol. Its IUPAC name is 5-methyl-7-[2-(trifluoromethyl)phenyl]-3-(2,4,6-trimethylphenyl)triazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name5-methyl-7-[2-(trifluoromethyl)phenyl]-3-(2,4,6-trimethylphenyl)triazolo[4,5-d]pyrimidine
PubChem CID18691322
Molecular FormulaC21H18F3N5
Molecular Weight397.40 g/mol
Exact Mass397.15
IUPAC Name5-methyl-7-[2-(trifluoromethyl)phenyl]-3-(2,4,6-trimethylphenyl)triazolo[4,5-d]pyrimidine
SMILESCc1cc(C)c(-n2nnc3c(-c4ccccc4C(F)(F)F)nc(C)nc32)c(C)c1
InChIInChI=1S/C21H18F3N5/c1-11-9-12(2)19(13(3)10-11)29-20-18(27-28-29)17(25-14(4)26-20)15-7-5-6-8-16(15)21(22,23)24/h5-10H,1-4H3
InChIKeyWPRYUTCWSUWZES-UHFFFAOYSA-N
XLogP5.13
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.40
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-[2-(trifluoromethyl)phenyl]-3-(2,4,6-trimethylphenyl)triazolo[4,5-d]pyrimidine?
The IUPAC name of 5-methyl-7-[2-(trifluoromethyl)phenyl]-3-(2,4,6-trimethylphenyl)triazolo[4,5-d]pyrimidine (CID 18691322) is 5-methyl-7-[2-(trifluoromethyl)phenyl]-3-(2,4,6-trimethylphenyl)triazolo[4,5-d]pyrimidine.
What is the SMILES notation for 5-methyl-7-[2-(trifluoromethyl)phenyl]-3-(2,4,6-trimethylphenyl)triazolo[4,5-d]pyrimidine?
The canonical SMILES for 5-methyl-7-[2-(trifluoromethyl)phenyl]-3-(2,4,6-trimethylphenyl)triazolo[4,5-d]pyrimidine is Cc1cc(C)c(-n2nnc3c(-c4ccccc4C(F)(F)F)nc(C)nc32)c(C)c1.
What is the InChIKey of 5-methyl-7-[2-(trifluoromethyl)phenyl]-3-(2,4,6-trimethylphenyl)triazolo[4,5-d]pyrimidine?
The InChIKey is WPRYUTCWSUWZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5/c1-11-9-12(2)19(13(3)10-11)29-20-18(27-28-29)17(25-14(4)26-20)15-7-5-6-8-16(15)21(22,23)24/h5-10H,1-4H3.
What are the key properties of 5-methyl-7-[2-(trifluoromethyl)phenyl]-3-(2,4,6-trimethylphenyl)triazolo[4,5-d]pyrimidine?
5-methyl-7-[2-(trifluoromethyl)phenyl]-3-(2,4,6-trimethylphenyl)triazolo[4,5-d]pyrimidine has a molecular weight of 397.40 g/mol, XLogP of 5.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-[2-(trifluoromethyl)phenyl]-3-(2,4,6-trimethylphenyl)triazolo[4,5-d]pyrimidine is sourced from PubChem (CID 18691322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).