5-(4-bromophenyl)-4,6-dichloro-2-(1H-1,2,4-triazol-5-yl)pyrimidine

C12H6BrCl2N5 — CID 79437959

IUPAC5-(4-bromophenyl)-4,6-dichloro-2-(1H-1,2,4-triazol-5-yl)pyrimidine
SMILESClc1nc(-c2ncn[nH]2)nc(Cl)c1-c1ccc(Br)cc1
InChIInChI=1S/C12H6BrCl2N5/c13-7-3-1-6(2-4-7)8-9(14)18-12(19-10(8)15)11-16-5-17-20-11/h1-5H,(H,16,17,20)
InChIKeyFJJLUULEADLLRE-UHFFFAOYSA-N
MW371.03 g/mol
LogP4.00
Rot. Bonds2

About 5-(4-bromophenyl)-4,6-dichloro-2-(1H-1,2,4-triazol-5-yl)pyrimidine

5-(4-bromophenyl)-4,6-dichloro-2-(1H-1,2,4-triazol-5-yl)pyrimidine (PubChem CID 79437959) has the molecular formula C12H6BrCl2N5 and a molecular weight of 371.03 g/mol. Its IUPAC name is 5-(4-bromophenyl)-4,6-dichloro-2-(1H-1,2,4-triazol-5-yl)pyrimidine.

Molecular Properties

Compound Name5-(4-bromophenyl)-4,6-dichloro-2-(1H-1,2,4-triazol-5-yl)pyrimidine
PubChem CID79437959
Molecular FormulaC12H6BrCl2N5
Molecular Weight371.03 g/mol
Exact Mass368.92
IUPAC Name5-(4-bromophenyl)-4,6-dichloro-2-(1H-1,2,4-triazol-5-yl)pyrimidine
SMILESClc1nc(-c2ncn[nH]2)nc(Cl)c1-c1ccc(Br)cc1
InChIInChI=1S/C12H6BrCl2N5/c13-7-3-1-6(2-4-7)8-9(14)18-12(19-10(8)15)11-16-5-17-20-11/h1-5H,(H,16,17,20)
InChIKeyFJJLUULEADLLRE-UHFFFAOYSA-N
XLogP4.00
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.03
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-4,6-dichloro-2-(1H-1,2,4-triazol-5-yl)pyrimidine?
The IUPAC name of 5-(4-bromophenyl)-4,6-dichloro-2-(1H-1,2,4-triazol-5-yl)pyrimidine (CID 79437959) is 5-(4-bromophenyl)-4,6-dichloro-2-(1H-1,2,4-triazol-5-yl)pyrimidine.
What is the SMILES notation for 5-(4-bromophenyl)-4,6-dichloro-2-(1H-1,2,4-triazol-5-yl)pyrimidine?
The canonical SMILES for 5-(4-bromophenyl)-4,6-dichloro-2-(1H-1,2,4-triazol-5-yl)pyrimidine is Clc1nc(-c2ncn[nH]2)nc(Cl)c1-c1ccc(Br)cc1.
What is the InChIKey of 5-(4-bromophenyl)-4,6-dichloro-2-(1H-1,2,4-triazol-5-yl)pyrimidine?
The InChIKey is FJJLUULEADLLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrCl2N5/c13-7-3-1-6(2-4-7)8-9(14)18-12(19-10(8)15)11-16-5-17-20-11/h1-5H,(H,16,17,20).
What are the key properties of 5-(4-bromophenyl)-4,6-dichloro-2-(1H-1,2,4-triazol-5-yl)pyrimidine?
5-(4-bromophenyl)-4,6-dichloro-2-(1H-1,2,4-triazol-5-yl)pyrimidine has a molecular weight of 371.03 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-4,6-dichloro-2-(1H-1,2,4-triazol-5-yl)pyrimidine is sourced from PubChem (CID 79437959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).