7-(4-cyanophenyl)-5-methyl-2-propan-2-yl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile

C24H19F3N6 — CID 66628484

IUPAC7-(4-cyanophenyl)-5-methyl-2-propan-2-yl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
SMILESCC1=C(C#N)C(c2ccc(C#N)cc2)n2nc(C(C)C)nc2N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H19F3N6/c1-14(2)22-30-23-32(19-6-4-5-18(11-19)24(25,26)27)15(3)20(13-29)21(33(23)31-22)17-9-7-16(12-28)8-10-17/h4-11,14,21H,1-3H3
InChIKeyPTXPUWHPIMHTKH-UHFFFAOYSA-N
MW448.45 g/mol
LogP5.83
Rot. Bonds3

About 7-(4-cyanophenyl)-5-methyl-2-propan-2-yl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile

7-(4-cyanophenyl)-5-methyl-2-propan-2-yl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile (PubChem CID 66628484) has the molecular formula C24H19F3N6 and a molecular weight of 448.45 g/mol. Its IUPAC name is 7-(4-cyanophenyl)-5-methyl-2-propan-2-yl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name7-(4-cyanophenyl)-5-methyl-2-propan-2-yl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
PubChem CID66628484
Molecular FormulaC24H19F3N6
Molecular Weight448.45 g/mol
Exact Mass448.16
IUPAC Name7-(4-cyanophenyl)-5-methyl-2-propan-2-yl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
SMILESCC1=C(C#N)C(c2ccc(C#N)cc2)n2nc(C(C)C)nc2N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H19F3N6/c1-14(2)22-30-23-32(19-6-4-5-18(11-19)24(25,26)27)15(3)20(13-29)21(33(23)31-22)17-9-7-16(12-28)8-10-17/h4-11,14,21H,1-3H3
InChIKeyPTXPUWHPIMHTKH-UHFFFAOYSA-N
XLogP5.83
TPSA81.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.45
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-(4-cyanophenyl)-5-methyl-2-propan-2-yl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(4-cyanophenyl)-5-methyl-2-propan-2-yl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile?
The IUPAC name of 7-(4-cyanophenyl)-5-methyl-2-propan-2-yl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile (CID 66628484) is 7-(4-cyanophenyl)-5-methyl-2-propan-2-yl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile.
What is the SMILES notation for 7-(4-cyanophenyl)-5-methyl-2-propan-2-yl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile?
The canonical SMILES for 7-(4-cyanophenyl)-5-methyl-2-propan-2-yl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile is CC1=C(C#N)C(c2ccc(C#N)cc2)n2nc(C(C)C)nc2N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 7-(4-cyanophenyl)-5-methyl-2-propan-2-yl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile?
The InChIKey is PTXPUWHPIMHTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N6/c1-14(2)22-30-23-32(19-6-4-5-18(11-19)24(25,26)27)15(3)20(13-29)21(33(23)31-22)17-9-7-16(12-28)8-10-17/h4-11,14,21H,1-3H3.
What are the key properties of 7-(4-cyanophenyl)-5-methyl-2-propan-2-yl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile?
7-(4-cyanophenyl)-5-methyl-2-propan-2-yl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile has a molecular weight of 448.45 g/mol, XLogP of 5.83, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-cyanophenyl)-5-methyl-2-propan-2-yl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile is sourced from PubChem (CID 66628484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).