(5R)-7-amino-5-(2,4-dichlorophenyl)-2-(trifluoromethyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile

C13H7Cl2F3N6 — CID 135816955

IUPAC(5R)-7-amino-5-(2,4-dichlorophenyl)-2-(trifluoromethyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
SMILESN#CC1=C(N)n2nc(C(F)(F)F)nc2N[C@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H7Cl2F3N6/c14-5-1-2-6(8(15)3-5)9-7(4-19)10(20)24-12(21-9)22-11(23-24)13(16,17)18/h1-3,9H,20H2,(H,21,22,23)/t9-/m0/s1
InChIKeyJYPIIUHDZPSFMO-VIFPVBQESA-N
MW375.14 g/mol
LogP3.42
Rot. Bonds1

About (5R)-7-amino-5-(2,4-dichlorophenyl)-2-(trifluoromethyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile

(5R)-7-amino-5-(2,4-dichlorophenyl)-2-(trifluoromethyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile (PubChem CID 135816955) has the molecular formula C13H7Cl2F3N6 and a molecular weight of 375.14 g/mol. Its IUPAC name is (5R)-7-amino-5-(2,4-dichlorophenyl)-2-(trifluoromethyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name(5R)-7-amino-5-(2,4-dichlorophenyl)-2-(trifluoromethyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
PubChem CID135816955
Molecular FormulaC13H7Cl2F3N6
Molecular Weight375.14 g/mol
Exact Mass374.01
IUPAC Name(5R)-7-amino-5-(2,4-dichlorophenyl)-2-(trifluoromethyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
SMILESN#CC1=C(N)n2nc(C(F)(F)F)nc2N[C@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H7Cl2F3N6/c14-5-1-2-6(8(15)3-5)9-7(4-19)10(20)24-12(21-9)22-11(23-24)13(16,17)18/h1-3,9H,20H2,(H,21,22,23)/t9-/m0/s1
InChIKeyJYPIIUHDZPSFMO-VIFPVBQESA-N
XLogP3.42
TPSA92.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.14
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(5S)-7-amino-5-(2,6-dichlorophenyl)-2-(trifluoromethyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
CID 135816958
7-amino-5-(4-chlorophenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
CID 135646331
6-amino-4-(2,4-dichlorophenyl)-3-(trifluoromethyl)-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 5068329
(3aS,4S,7aS)-6-amino-4-(2,4-dichlorophenyl)-1-phenyl-3-(trifluoromethyl)-4,7a-dihydro-3aH-pyrano[2,3-c]pyrazole-5-carbonitrile
CID 51682016
(10S)-10-(2,4-dichlorophenyl)-13-(trifluoromethyl)-11,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,14-hexaen-8-one
CID 2098054
2-amino-4-(2,4-dichlorophenyl)-4H-pyran-3,5-dicarbonitrile
CID 135121463
(6R,9R)-9-(2,4-dichlorophenyl)-6-methyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135904578
(3S)-3-(2,4-dichlorophenyl)-5-methyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),4-diene-4-carbonitrile
CID 1485728
4-amino-2-(4-chlorophenyl)-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carbonitrile
CID 135522101
(4S)-6-amino-3-tert-butyl-4-(2,4-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1089874
6-amino-8-(2,4-dichlorophenyl)-4-oxo-3,8-dihydro-2H-pyrido[2,1-b][1,3]thiazine-7,9-dicarbonitrile
CID 17273393
(5R)-7-amino-5-(4-fluorophenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
CID 136853913

Frequently Asked Questions

What is the IUPAC name of (5R)-7-amino-5-(2,4-dichlorophenyl)-2-(trifluoromethyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile?
The IUPAC name of (5R)-7-amino-5-(2,4-dichlorophenyl)-2-(trifluoromethyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile (CID 135816955) is (5R)-7-amino-5-(2,4-dichlorophenyl)-2-(trifluoromethyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile.
What is the SMILES notation for (5R)-7-amino-5-(2,4-dichlorophenyl)-2-(trifluoromethyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile?
The canonical SMILES for (5R)-7-amino-5-(2,4-dichlorophenyl)-2-(trifluoromethyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile is N#CC1=C(N)n2nc(C(F)(F)F)nc2N[C@H]1c1ccc(Cl)cc1Cl.
What is the InChIKey of (5R)-7-amino-5-(2,4-dichlorophenyl)-2-(trifluoromethyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile?
The InChIKey is JYPIIUHDZPSFMO-VIFPVBQESA-N. The full InChI is InChI=1S/C13H7Cl2F3N6/c14-5-1-2-6(8(15)3-5)9-7(4-19)10(20)24-12(21-9)22-11(23-24)13(16,17)18/h1-3,9H,20H2,(H,21,22,23)/t9-/m0/s1.
What are the key properties of (5R)-7-amino-5-(2,4-dichlorophenyl)-2-(trifluoromethyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile?
(5R)-7-amino-5-(2,4-dichlorophenyl)-2-(trifluoromethyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile has a molecular weight of 375.14 g/mol, XLogP of 3.42, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-7-amino-5-(2,4-dichlorophenyl)-2-(trifluoromethyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile is sourced from PubChem (CID 135816955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).