4-[2-(4-bromotriazol-1-yl)-5-chlorophenyl]-6-methoxypyrimidine

C13H9BrClN5O — CID 118277210

IUPAC4-[2-(4-bromotriazol-1-yl)-5-chlorophenyl]-6-methoxypyrimidine
SMILESCOc1cc(-c2cc(Cl)ccc2-n2cc(Br)nn2)ncn1
InChIInChI=1S/C13H9BrClN5O/c1-21-13-5-10(16-7-17-13)9-4-8(15)2-3-11(9)20-6-12(14)18-19-20/h2-7H,1H3
InChIKeyDMGVKDCNLIPJQW-UHFFFAOYSA-N
MW366.61 g/mol
LogP3.15
Rot. Bonds3

About 4-[2-(4-bromotriazol-1-yl)-5-chlorophenyl]-6-methoxypyrimidine

4-[2-(4-bromotriazol-1-yl)-5-chlorophenyl]-6-methoxypyrimidine (PubChem CID 118277210) has the molecular formula C13H9BrClN5O and a molecular weight of 366.61 g/mol. Its IUPAC name is 4-[2-(4-bromotriazol-1-yl)-5-chlorophenyl]-6-methoxypyrimidine.

Molecular Properties

Compound Name4-[2-(4-bromotriazol-1-yl)-5-chlorophenyl]-6-methoxypyrimidine
PubChem CID118277210
Molecular FormulaC13H9BrClN5O
Molecular Weight366.61 g/mol
Exact Mass364.97
IUPAC Name4-[2-(4-bromotriazol-1-yl)-5-chlorophenyl]-6-methoxypyrimidine
SMILESCOc1cc(-c2cc(Cl)ccc2-n2cc(Br)nn2)ncn1
InChIInChI=1S/C13H9BrClN5O/c1-21-13-5-10(16-7-17-13)9-4-8(15)2-3-11(9)20-6-12(14)18-19-20/h2-7H,1H3
InChIKeyDMGVKDCNLIPJQW-UHFFFAOYSA-N
XLogP3.15
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.61
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromotriazol-1-yl)-5-chlorophenyl]-6-methoxypyrimidine?
The IUPAC name of 4-[2-(4-bromotriazol-1-yl)-5-chlorophenyl]-6-methoxypyrimidine (CID 118277210) is 4-[2-(4-bromotriazol-1-yl)-5-chlorophenyl]-6-methoxypyrimidine.
What is the SMILES notation for 4-[2-(4-bromotriazol-1-yl)-5-chlorophenyl]-6-methoxypyrimidine?
The canonical SMILES for 4-[2-(4-bromotriazol-1-yl)-5-chlorophenyl]-6-methoxypyrimidine is COc1cc(-c2cc(Cl)ccc2-n2cc(Br)nn2)ncn1.
What is the InChIKey of 4-[2-(4-bromotriazol-1-yl)-5-chlorophenyl]-6-methoxypyrimidine?
The InChIKey is DMGVKDCNLIPJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClN5O/c1-21-13-5-10(16-7-17-13)9-4-8(15)2-3-11(9)20-6-12(14)18-19-20/h2-7H,1H3.
What are the key properties of 4-[2-(4-bromotriazol-1-yl)-5-chlorophenyl]-6-methoxypyrimidine?
4-[2-(4-bromotriazol-1-yl)-5-chlorophenyl]-6-methoxypyrimidine has a molecular weight of 366.61 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromotriazol-1-yl)-5-chlorophenyl]-6-methoxypyrimidine is sourced from PubChem (CID 118277210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).