3-amino-5-(4-cyanophenyl)-7-methyl-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile

C21H14F3N7 — CID 46841207

IUPAC3-amino-5-(4-cyanophenyl)-7-methyl-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
SMILESCC1=C(C#N)C(c2ccc(C#N)cc2)n2c(N)nnc2N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H14F3N7/c1-12-17(11-26)18(14-7-5-13(10-25)6-8-14)31-19(27)28-29-20(31)30(12)16-4-2-3-15(9-16)21(22,23)24/h2-9,18H,1H3,(H2,27,28)
InChIKeyGDDSPRVSDMZATD-UHFFFAOYSA-N
MW421.39 g/mol
LogP4.29
Rot. Bonds2

About 3-amino-5-(4-cyanophenyl)-7-methyl-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile

3-amino-5-(4-cyanophenyl)-7-methyl-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile (PubChem CID 46841207) has the molecular formula C21H14F3N7 and a molecular weight of 421.39 g/mol. Its IUPAC name is 3-amino-5-(4-cyanophenyl)-7-methyl-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name3-amino-5-(4-cyanophenyl)-7-methyl-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
PubChem CID46841207
Molecular FormulaC21H14F3N7
Molecular Weight421.39 g/mol
Exact Mass421.13
IUPAC Name3-amino-5-(4-cyanophenyl)-7-methyl-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
SMILESCC1=C(C#N)C(c2ccc(C#N)cc2)n2c(N)nnc2N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H14F3N7/c1-12-17(11-26)18(14-7-5-13(10-25)6-8-14)31-19(27)28-29-20(31)30(12)16-4-2-3-15(9-16)21(22,23)24/h2-9,18H,1H3,(H2,27,28)
InChIKeyGDDSPRVSDMZATD-UHFFFAOYSA-N
XLogP4.29
TPSA107.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.39
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclohexanecarboxamide
CID 58032599
4-[(7R)-2-(ethylamino)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile
CID 58032614
Methyl {(7R)-6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-4,7-dihydro[1,2,4]triazolo[1,5-A]pyrimidin-2-YL}carbamate
CID 68432778
4-[6-isocyano-5-methyl-2-propan-2-yl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile
CID 58032650
1-{(7R)-6-Cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-3-(2-hydroxyethyl)urea
CID 46841342
N-{(7R)-6-Cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}cyclohexanecarboxamide
CID 66628277
(7R)-7-(4-Cyanophenyl)-2-(ethylamino)-5-methyl-4-[3-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
CID 66628347
(rac)-7-(4-Cyanophenyl)-5-methyl-2-(1-methylethyl)-4-[3-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
CID 66628484
3-Fluoro-4-[[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]benzonitrile
CID 47015973
(7R)-6-Cyano-7-(4-cyanophenyl)-N-cyclopropyl-5-methyl-4-[3-(trifluoromethyl)phenyl]-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide
CID 46841204
3-amino-5-(4-cyanophenyl)-7-methyl-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile;hydrochloride
CID 46841206
tert-Butyl N-{(7R)-6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-4,7-dihydro [1,2,4]triazolo[1,5-a]pyrimidin-2-yl}glycinate
CID 46841208

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(4-cyanophenyl)-7-methyl-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile?
The IUPAC name of 3-amino-5-(4-cyanophenyl)-7-methyl-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile (CID 46841207) is 3-amino-5-(4-cyanophenyl)-7-methyl-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile.
What is the SMILES notation for 3-amino-5-(4-cyanophenyl)-7-methyl-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile?
The canonical SMILES for 3-amino-5-(4-cyanophenyl)-7-methyl-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile is CC1=C(C#N)C(c2ccc(C#N)cc2)n2c(N)nnc2N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-amino-5-(4-cyanophenyl)-7-methyl-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile?
The InChIKey is GDDSPRVSDMZATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N7/c1-12-17(11-26)18(14-7-5-13(10-25)6-8-14)31-19(27)28-29-20(31)30(12)16-4-2-3-15(9-16)21(22,23)24/h2-9,18H,1H3,(H2,27,28).
What are the key properties of 3-amino-5-(4-cyanophenyl)-7-methyl-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile?
3-amino-5-(4-cyanophenyl)-7-methyl-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile has a molecular weight of 421.39 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(4-cyanophenyl)-7-methyl-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile is sourced from PubChem (CID 46841207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).