7-(4-bromophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

C17H14BrClN4 — CID 4143815

IUPAC7-(4-bromophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESClc1ccc(C2CC(c3ccc(Br)cc3)n3ncnc3N2)cc1
InChIInChI=1S/C17H14BrClN4/c18-13-5-1-12(2-6-13)16-9-15(11-3-7-14(19)8-4-11)22-17-20-10-21-23(16)17/h1-8,10,15-16H,9H2,(H,20,21,22)
InChIKeyVYCJGBJBVBQXLR-UHFFFAOYSA-N
MW389.68 g/mol
LogP4.84
Rot. Bonds2

About 7-(4-bromophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

7-(4-bromophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 4143815) has the molecular formula C17H14BrClN4 and a molecular weight of 389.68 g/mol. Its IUPAC name is 7-(4-bromophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-(4-bromophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID4143815
Molecular FormulaC17H14BrClN4
Molecular Weight389.68 g/mol
Exact Mass388.01
IUPAC Name7-(4-bromophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESClc1ccc(C2CC(c3ccc(Br)cc3)n3ncnc3N2)cc1
InChIInChI=1S/C17H14BrClN4/c18-13-5-1-12(2-6-13)16-9-15(11-3-7-14(19)8-4-11)22-17-20-10-21-23(16)17/h1-8,10,15-16H,9H2,(H,20,21,22)
InChIKeyVYCJGBJBVBQXLR-UHFFFAOYSA-N
XLogP4.84
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.68
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(4-bromophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-(4-bromophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 4143815) is 7-(4-bromophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-(4-bromophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-(4-bromophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is Clc1ccc(C2CC(c3ccc(Br)cc3)n3ncnc3N2)cc1.
What is the InChIKey of 7-(4-bromophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is VYCJGBJBVBQXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClN4/c18-13-5-1-12(2-6-13)16-9-15(11-3-7-14(19)8-4-11)22-17-20-10-21-23(16)17/h1-8,10,15-16H,9H2,(H,20,21,22).
What are the key properties of 7-(4-bromophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
7-(4-bromophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 389.68 g/mol, XLogP of 4.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-bromophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 4143815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).