7-(4-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

C18H12F3N5O2 — CID 162537935

IUPAC7-(4-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESO=[N+]([O-])c1ccc(C2C=C(c3cccc(C(F)(F)F)c3)Nc3ncnn32)cc1
InChIInChI=1S/C18H12F3N5O2/c19-18(20,21)13-3-1-2-12(8-13)15-9-16(25-17(24-15)22-10-23-25)11-4-6-14(7-5-11)26(27)28/h1-10,16H,(H,22,23,24)
InChIKeyJXSAPFWSJPBYHG-UHFFFAOYSA-N
MW387.32 g/mol
LogP4.26
Rot. Bonds3

About 7-(4-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

7-(4-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 162537935) has the molecular formula C18H12F3N5O2 and a molecular weight of 387.32 g/mol. Its IUPAC name is 7-(4-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-(4-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID162537935
Molecular FormulaC18H12F3N5O2
Molecular Weight387.32 g/mol
Exact Mass387.09
IUPAC Name7-(4-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESO=[N+]([O-])c1ccc(C2C=C(c3cccc(C(F)(F)F)c3)Nc3ncnn32)cc1
InChIInChI=1S/C18H12F3N5O2/c19-18(20,21)13-3-1-2-12(8-13)15-9-16(25-17(24-15)22-10-23-25)11-4-6-14(7-5-11)26(27)28/h1-10,16H,(H,22,23,24)
InChIKeyJXSAPFWSJPBYHG-UHFFFAOYSA-N
XLogP4.26
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.32
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-(4-fluorophenyl)-5-[3-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 162537933
7-phenyl-5-[3-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 162537932
(7R)-5-phenyl-7-[4-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136904848
5-(4-methoxyphenyl)-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 4298585
5-(3-methoxyphenyl)-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3880124
5-(4-fluorophenyl)-7-[4-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3661532
(7S)-7-(2-chloro-6-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136736525
5-(3-methoxyphenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3761227
(7S)-5-(3-methoxyphenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 929836
5-(3-bromophenyl)-7-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 5214596
5-[4-(difluoromethoxy)phenyl]-7-[4-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 4174912
(7S)-7-[4-(difluoromethoxy)phenyl]-5-(3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136879910

Frequently Asked Questions

What is the IUPAC name of 7-(4-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-(4-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 162537935) is 7-(4-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-(4-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-(4-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is O=[N+]([O-])c1ccc(C2C=C(c3cccc(C(F)(F)F)c3)Nc3ncnn32)cc1.
What is the InChIKey of 7-(4-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is JXSAPFWSJPBYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N5O2/c19-18(20,21)13-3-1-2-12(8-13)15-9-16(25-17(24-15)22-10-23-25)11-4-6-14(7-5-11)26(27)28/h1-10,16H,(H,22,23,24).
What are the key properties of 7-(4-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
7-(4-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 387.32 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 162537935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).