N-[1,6-dimethyl-3-(trifluoromethyl)pyrazolo[5,1-c][1,2,4]triazol-7-yl]-2,5-diphenylimidazol-4-imine

C22H16F3N7 — CID 22944579

IUPACN-[1,6-dimethyl-3-(trifluoromethyl)pyrazolo[5,1-c][1,2,4]triazol-7-yl]-2,5-diphenylimidazol-4-imine
SMILESCc1nn2c(C(F)(F)F)nn(C)c2c1/N=C1\N=C(c2ccccc2)N=C1c1ccccc1
InChIInChI=1S/C22H16F3N7/c1-13-16(20-31(2)30-21(22(23,24)25)32(20)29-13)26-19-17(14-9-5-3-6-10-14)27-18(28-19)15-11-7-4-8-12-15/h3-12H,1-2H3/b26-19-
InChIKeyBQMRPBSIIGQYGA-XHPQRKPJSA-N
MW435.41 g/mol
LogP4.37
Rot. Bonds3

About N-[1,6-dimethyl-3-(trifluoromethyl)pyrazolo[5,1-c][1,2,4]triazol-7-yl]-2,5-diphenylimidazol-4-imine

N-[1,6-dimethyl-3-(trifluoromethyl)pyrazolo[5,1-c][1,2,4]triazol-7-yl]-2,5-diphenylimidazol-4-imine (PubChem CID 22944579) has the molecular formula C22H16F3N7 and a molecular weight of 435.41 g/mol. Its IUPAC name is N-[1,6-dimethyl-3-(trifluoromethyl)pyrazolo[5,1-c][1,2,4]triazol-7-yl]-2,5-diphenylimidazol-4-imine.

Molecular Properties

Compound NameN-[1,6-dimethyl-3-(trifluoromethyl)pyrazolo[5,1-c][1,2,4]triazol-7-yl]-2,5-diphenylimidazol-4-imine
PubChem CID22944579
Molecular FormulaC22H16F3N7
Molecular Weight435.41 g/mol
Exact Mass435.14
IUPAC NameN-[1,6-dimethyl-3-(trifluoromethyl)pyrazolo[5,1-c][1,2,4]triazol-7-yl]-2,5-diphenylimidazol-4-imine
SMILESCc1nn2c(C(F)(F)F)nn(C)c2c1/N=C1\N=C(c2ccccc2)N=C1c1ccccc1
InChIInChI=1S/C22H16F3N7/c1-13-16(20-31(2)30-21(22(23,24)25)32(20)29-13)26-19-17(14-9-5-3-6-10-14)27-18(28-19)15-11-7-4-8-12-15/h3-12H,1-2H3/b26-19-
InChIKeyBQMRPBSIIGQYGA-XHPQRKPJSA-N
XLogP4.37
TPSA72.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Imidazo triazine derivative 1
CID 68182028
4-(3-ethyl-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-5-(2-fluorophenyl)-7-methylimidazo[5,1-f][1,2,4]triazine
CID 91799478
4-(2,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-5-(2-fluorophenyl)-7-methylimidazo[5,1-f][1,2,4]triazine
CID 91799479
4-(1,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-5-(2-fluorophenyl)-7-methylimidazo[5,1-f][1,2,4]triazine
CID 91799481
4-(3-ethyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-5-(2-fluorophenyl)-7-methylimidazo[5,1-f][1,2,4]triazine
CID 91799483
5-(2-fluorophenyl)-7-methyl-4-[1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]imidazo[5,1-f][1,2,4]triazine
CID 91799484
3-[3-Phenyl-5-[2-(trifluoromethyl)benzimidazol-1-yl]pyrazol-1-yl]propanenitrile
CID 2999296
4-[[2-[(4-fluorophenyl)methyl]-4H-imidazo[4,5-c]pyrazol-5-yl]methyl]-N,N-dimethylaniline
CID 145977860
6-(2-(2,4-Difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)-3-isopropyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 49830802
US9777003, Example 138
CID 118159577
US9777003, Example 15
CID 118159640
US9777003, Example 14
CID 118159648

Frequently Asked Questions

What is the IUPAC name of N-[1,6-dimethyl-3-(trifluoromethyl)pyrazolo[5,1-c][1,2,4]triazol-7-yl]-2,5-diphenylimidazol-4-imine?
The IUPAC name of N-[1,6-dimethyl-3-(trifluoromethyl)pyrazolo[5,1-c][1,2,4]triazol-7-yl]-2,5-diphenylimidazol-4-imine (CID 22944579) is N-[1,6-dimethyl-3-(trifluoromethyl)pyrazolo[5,1-c][1,2,4]triazol-7-yl]-2,5-diphenylimidazol-4-imine.
What is the SMILES notation for N-[1,6-dimethyl-3-(trifluoromethyl)pyrazolo[5,1-c][1,2,4]triazol-7-yl]-2,5-diphenylimidazol-4-imine?
The canonical SMILES for N-[1,6-dimethyl-3-(trifluoromethyl)pyrazolo[5,1-c][1,2,4]triazol-7-yl]-2,5-diphenylimidazol-4-imine is Cc1nn2c(C(F)(F)F)nn(C)c2c1/N=C1\N=C(c2ccccc2)N=C1c1ccccc1.
What is the InChIKey of N-[1,6-dimethyl-3-(trifluoromethyl)pyrazolo[5,1-c][1,2,4]triazol-7-yl]-2,5-diphenylimidazol-4-imine?
The InChIKey is BQMRPBSIIGQYGA-XHPQRKPJSA-N. The full InChI is InChI=1S/C22H16F3N7/c1-13-16(20-31(2)30-21(22(23,24)25)32(20)29-13)26-19-17(14-9-5-3-6-10-14)27-18(28-19)15-11-7-4-8-12-15/h3-12H,1-2H3/b26-19-.
What are the key properties of N-[1,6-dimethyl-3-(trifluoromethyl)pyrazolo[5,1-c][1,2,4]triazol-7-yl]-2,5-diphenylimidazol-4-imine?
N-[1,6-dimethyl-3-(trifluoromethyl)pyrazolo[5,1-c][1,2,4]triazol-7-yl]-2,5-diphenylimidazol-4-imine has a molecular weight of 435.41 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,6-dimethyl-3-(trifluoromethyl)pyrazolo[5,1-c][1,2,4]triazol-7-yl]-2,5-diphenylimidazol-4-imine is sourced from PubChem (CID 22944579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).