4-[5-[4-(difluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline

C20H21F2N5O — CID 178156441

IUPAC4-[5-[4-(difluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C2CC(c3ccc(OC(F)F)cc3)Nc3ncnn32)cc1
InChIInChI=1S/C20H21F2N5O/c1-26(2)15-7-3-14(4-8-15)18-11-17(25-20-23-12-24-27(18)20)13-5-9-16(10-6-13)28-19(21)22/h3-10,12,17-19H,11H2,1-2H3,(H,23,24,25)
InChIKeyDFDWKSUVKVAERN-UHFFFAOYSA-N
MW385.42 g/mol
LogP4.09
Rot. Bonds5

About 4-[5-[4-(difluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline

4-[5-[4-(difluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline (PubChem CID 178156441) has the molecular formula C20H21F2N5O and a molecular weight of 385.42 g/mol. Its IUPAC name is 4-[5-[4-(difluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[5-[4-(difluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline
PubChem CID178156441
Molecular FormulaC20H21F2N5O
Molecular Weight385.42 g/mol
Exact Mass385.17
IUPAC Name4-[5-[4-(difluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C2CC(c3ccc(OC(F)F)cc3)Nc3ncnn32)cc1
InChIInChI=1S/C20H21F2N5O/c1-26(2)15-7-3-14(4-8-15)18-11-17(25-20-23-12-24-27(18)20)13-5-9-16(10-6-13)28-19(21)22/h3-10,12,17-19H,11H2,1-2H3,(H,23,24,25)
InChIKeyDFDWKSUVKVAERN-UHFFFAOYSA-N
XLogP4.09
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

7-[4-(difluoromethoxy)phenyl]-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 4174928
(5R,7R)-5-(4-chlorophenyl)-7-[4-(difluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 1243650
N,N-dimethyl-4-[(5S,7R)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]aniline
CID 137168677
N,N-dimethyl-4-[(5S,7R)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]aniline
CID 718349
(5S,7S)-5,7-bis(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 758380
N,N-dimethyl-4-(5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)aniline
CID 3954289
7-[2-(difluoromethoxy)phenyl]-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 4640189
(5R,7S)-5-(4-fluorophenyl)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136661208
5,7-bis(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3683958
(5R,7R)-5,7-bis(4-bromophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136688827
(5S,7R)-5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 811475
(5R,7S)-5-(4-ethoxyphenyl)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 934771

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(difluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[5-[4-(difluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline (CID 178156441) is 4-[5-[4-(difluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[5-[4-(difluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[5-[4-(difluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline is CN(C)c1ccc(C2CC(c3ccc(OC(F)F)cc3)Nc3ncnn32)cc1.
What is the InChIKey of 4-[5-[4-(difluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline?
The InChIKey is DFDWKSUVKVAERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N5O/c1-26(2)15-7-3-14(4-8-15)18-11-17(25-20-23-12-24-27(18)20)13-5-9-16(10-6-13)28-19(21)22/h3-10,12,17-19H,11H2,1-2H3,(H,23,24,25).
What are the key properties of 4-[5-[4-(difluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline?
4-[5-[4-(difluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline has a molecular weight of 385.42 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(difluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline is sourced from PubChem (CID 178156441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).