4-[(7S)-5-(4-bromophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline

C19H18BrN5 — CID 1325889

IUPAC4-[(7S)-5-(4-bromophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc([C@@H]2C=C(c3ccc(Br)cc3)Nc3ncnn32)cc1
InChIInChI=1S/C19H18BrN5/c1-24(2)16-9-5-14(6-10-16)18-11-17(13-3-7-15(20)8-4-13)23-19-21-12-22-25(18)19/h3-12,18H,1-2H3,(H,21,22,23)/t18-/m0/s1
InChIKeyMIQFSSRDWKQRJJ-SFHVURJKSA-N
MW396.29 g/mol
LogP4.16
Rot. Bonds3

About 4-[(7S)-5-(4-bromophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline

4-[(7S)-5-(4-bromophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline (PubChem CID 1325889) has the molecular formula C19H18BrN5 and a molecular weight of 396.29 g/mol. Its IUPAC name is 4-[(7S)-5-(4-bromophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(7S)-5-(4-bromophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline
PubChem CID1325889
Molecular FormulaC19H18BrN5
Molecular Weight396.29 g/mol
Exact Mass395.07
IUPAC Name4-[(7S)-5-(4-bromophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc([C@@H]2C=C(c3ccc(Br)cc3)Nc3ncnn32)cc1
InChIInChI=1S/C19H18BrN5/c1-24(2)16-9-5-14(6-10-16)18-11-17(13-3-7-15(20)8-4-13)23-19-21-12-22-25(18)19/h3-12,18H,1-2H3,(H,21,22,23)/t18-/m0/s1
InChIKeyMIQFSSRDWKQRJJ-SFHVURJKSA-N
XLogP4.16
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.29
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(4-bromophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline
CID 2920337
5-(4-bromophenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3794493
7-(4-bromophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 4278179
(7S)-5-(4-bromophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 1494660
(7R)-5-(4-bromophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 1494659
4-[(7R)-5-(4-bromophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline
CID 1327404
4-[5-(4-bromophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline
CID 2921747
5-(4-bromophenyl)-7-(3,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2921198
5-(4-bromophenyl)-7-(3-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3319897
N,N-diethyl-4-(5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)aniline
CID 3396363
5-(4-methoxyphenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3382403
(7S)-7-(4-fluorophenyl)-5-(4-phenylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2036282

Frequently Asked Questions

What is the IUPAC name of 4-[(7S)-5-(4-bromophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[(7S)-5-(4-bromophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline (CID 1325889) is 4-[(7S)-5-(4-bromophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(7S)-5-(4-bromophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(7S)-5-(4-bromophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline is CN(C)c1ccc([C@@H]2C=C(c3ccc(Br)cc3)Nc3ncnn32)cc1.
What is the InChIKey of 4-[(7S)-5-(4-bromophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline?
The InChIKey is MIQFSSRDWKQRJJ-SFHVURJKSA-N. The full InChI is InChI=1S/C19H18BrN5/c1-24(2)16-9-5-14(6-10-16)18-11-17(13-3-7-15(20)8-4-13)23-19-21-12-22-25(18)19/h3-12,18H,1-2H3,(H,21,22,23)/t18-/m0/s1.
What are the key properties of 4-[(7S)-5-(4-bromophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline?
4-[(7S)-5-(4-bromophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline has a molecular weight of 396.29 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7S)-5-(4-bromophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline is sourced from PubChem (CID 1325889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).