(7S)-5-(4-bromophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

C18H15BrN4O — CID 1494660

IUPAC(7S)-5-(4-bromophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc([C@@H]2C=C(c3ccc(Br)cc3)Nc3ncnn32)cc1
InChIInChI=1S/C18H15BrN4O/c1-24-15-8-4-13(5-9-15)17-10-16(12-2-6-14(19)7-3-12)22-18-20-11-21-23(17)18/h2-11,17H,1H3,(H,20,21,22)/t17-/m0/s1
InChIKeyXJKYPLATQRCOSO-KRWDZBQOSA-N
MW383.25 g/mol
LogP4.11
Rot. Bonds3

About (7S)-5-(4-bromophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

(7S)-5-(4-bromophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 1494660) has the molecular formula C18H15BrN4O and a molecular weight of 383.25 g/mol. Its IUPAC name is (7S)-5-(4-bromophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(7S)-5-(4-bromophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID1494660
Molecular FormulaC18H15BrN4O
Molecular Weight383.25 g/mol
Exact Mass382.04
IUPAC Name(7S)-5-(4-bromophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc([C@@H]2C=C(c3ccc(Br)cc3)Nc3ncnn32)cc1
InChIInChI=1S/C18H15BrN4O/c1-24-15-8-4-13(5-9-15)17-10-16(12-2-6-14(19)7-3-12)22-18-20-11-21-23(17)18/h2-11,17H,1H3,(H,20,21,22)/t17-/m0/s1
InChIKeyXJKYPLATQRCOSO-KRWDZBQOSA-N
XLogP4.11
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.25
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(7R)-5-(4-bromophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 1494659
5-(4-methoxyphenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3382403
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
5-(4-bromophenyl)-7-(3,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2921198
4-[(7S)-5-(4-bromophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline
CID 1325889
4-[5-(4-bromophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline
CID 2920337
5-(4-methoxyphenyl)-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 4298585
(7S)-7-(3-methoxyphenyl)-5-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 951030
5-(3-methoxyphenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3761227
(7R)-7-(5-bromo-2-fluorophenyl)-5-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136736317
(7R)-7-(4-methoxyphenyl)-5-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136882612

Frequently Asked Questions

What is the IUPAC name of (7S)-5-(4-bromophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of (7S)-5-(4-bromophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 1494660) is (7S)-5-(4-bromophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for (7S)-5-(4-bromophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for (7S)-5-(4-bromophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is COc1ccc([C@@H]2C=C(c3ccc(Br)cc3)Nc3ncnn32)cc1.
What is the InChIKey of (7S)-5-(4-bromophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is XJKYPLATQRCOSO-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H15BrN4O/c1-24-15-8-4-13(5-9-15)17-10-16(12-2-6-14(19)7-3-12)22-18-20-11-21-23(17)18/h2-11,17H,1H3,(H,20,21,22)/t17-/m0/s1.
What are the key properties of (7S)-5-(4-bromophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
(7S)-5-(4-bromophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 383.25 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-5-(4-bromophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 1494660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).