(7S)-7-(2,5-dimethylphenyl)-5-(4-fluorophenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

C20H16F4N4 — CID 135767638

IUPAC(7S)-7-(2,5-dimethylphenyl)-5-(4-fluorophenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1ccc(C)c([C@@H]2C=C(c3ccc(F)cc3)Nc3nc(C(F)(F)F)nn32)c1
InChIInChI=1S/C20H16F4N4/c1-11-3-4-12(2)15(9-11)17-10-16(13-5-7-14(21)8-6-13)25-19-26-18(20(22,23)24)27-28(17)19/h3-10,17H,1-2H3,(H,25,26,27)/t17-/m0/s1
InChIKeyYXBJNNBCPQLVQZ-KRWDZBQOSA-N
MW388.37 g/mol
LogP5.11
Rot. Bonds2

About (7S)-7-(2,5-dimethylphenyl)-5-(4-fluorophenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

(7S)-7-(2,5-dimethylphenyl)-5-(4-fluorophenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 135767638) has the molecular formula C20H16F4N4 and a molecular weight of 388.37 g/mol. Its IUPAC name is (7S)-7-(2,5-dimethylphenyl)-5-(4-fluorophenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(7S)-7-(2,5-dimethylphenyl)-5-(4-fluorophenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID135767638
Molecular FormulaC20H16F4N4
Molecular Weight388.37 g/mol
Exact Mass388.13
IUPAC Name(7S)-7-(2,5-dimethylphenyl)-5-(4-fluorophenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1ccc(C)c([C@@H]2C=C(c3ccc(F)cc3)Nc3nc(C(F)(F)F)nn32)c1
InChIInChI=1S/C20H16F4N4/c1-11-3-4-12(2)15(9-11)17-10-16(13-5-7-14(21)8-6-13)25-19-26-18(20(22,23)24)27-28(17)19/h3-10,17H,1-2H3,(H,25,26,27)/t17-/m0/s1
InChIKeyYXBJNNBCPQLVQZ-KRWDZBQOSA-N
XLogP5.11
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.37
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-(2,5-dimethylphenyl)-5-(4-fluorophenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of (7S)-7-(2,5-dimethylphenyl)-5-(4-fluorophenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 135767638) is (7S)-7-(2,5-dimethylphenyl)-5-(4-fluorophenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for (7S)-7-(2,5-dimethylphenyl)-5-(4-fluorophenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for (7S)-7-(2,5-dimethylphenyl)-5-(4-fluorophenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1ccc(C)c([C@@H]2C=C(c3ccc(F)cc3)Nc3nc(C(F)(F)F)nn32)c1.
What is the InChIKey of (7S)-7-(2,5-dimethylphenyl)-5-(4-fluorophenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is YXBJNNBCPQLVQZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H16F4N4/c1-11-3-4-12(2)15(9-11)17-10-16(13-5-7-14(21)8-6-13)25-19-26-18(20(22,23)24)27-28(17)19/h3-10,17H,1-2H3,(H,25,26,27)/t17-/m0/s1.
What are the key properties of (7S)-7-(2,5-dimethylphenyl)-5-(4-fluorophenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
(7S)-7-(2,5-dimethylphenyl)-5-(4-fluorophenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 388.37 g/mol, XLogP of 5.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(2,5-dimethylphenyl)-5-(4-fluorophenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 135767638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).