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

C24H18BrClN4O — CID 3752183

IUPAC5-(4-bromophenyl)-2-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc(C2C=C(c3ccc(Br)cc3)Nc3nc(-c4ccc(Cl)cc4)nn32)cc1
InChIInChI=1S/C24H18BrClN4O/c1-31-20-12-6-16(7-13-20)22-14-21(15-2-8-18(25)9-3-15)27-24-28-23(29-30(22)24)17-4-10-19(26)11-5-17/h2-14,22H,1H3,(H,27,28,29)
InChIKeyVZAJKXPBYQYXKA-UHFFFAOYSA-N
MW493.79 g/mol
LogP6.43
Rot. Bonds4

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

5-(4-bromophenyl)-2-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 3752183) has the molecular formula C24H18BrClN4O and a molecular weight of 493.79 g/mol. Its IUPAC name is 5-(4-bromophenyl)-2-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(4-bromophenyl)-2-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID3752183
Molecular FormulaC24H18BrClN4O
Molecular Weight493.79 g/mol
Exact Mass492.04
IUPAC Name5-(4-bromophenyl)-2-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc(C2C=C(c3ccc(Br)cc3)Nc3nc(-c4ccc(Cl)cc4)nn32)cc1
InChIInChI=1S/C24H18BrClN4O/c1-31-20-12-6-16(7-13-20)22-14-21(15-2-8-18(25)9-3-15)27-24-28-23(29-30(22)24)17-4-10-19(26)11-5-17/h2-14,22H,1H3,(H,27,28,29)
InChIKeyVZAJKXPBYQYXKA-UHFFFAOYSA-N
XLogP6.43
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.79
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-2-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(4-bromophenyl)-2-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 3752183) is 5-(4-bromophenyl)-2-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(4-bromophenyl)-2-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(4-bromophenyl)-2-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is COc1ccc(C2C=C(c3ccc(Br)cc3)Nc3nc(-c4ccc(Cl)cc4)nn32)cc1.
What is the InChIKey of 5-(4-bromophenyl)-2-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is VZAJKXPBYQYXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrClN4O/c1-31-20-12-6-16(7-13-20)22-14-21(15-2-8-18(25)9-3-15)27-24-28-23(29-30(22)24)17-4-10-19(26)11-5-17/h2-14,22H,1H3,(H,27,28,29).
What are the key properties of 5-(4-bromophenyl)-2-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
5-(4-bromophenyl)-2-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 493.79 g/mol, XLogP of 6.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-2-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 3752183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).