5-(3-bromophenyl)-1-methyl-3-propyl-1,2,4-triazole

C12H14BrN3 — CID 102042995

IUPAC5-(3-bromophenyl)-1-methyl-3-propyl-1,2,4-triazole
SMILESCCCc1nc(-c2cccc(Br)c2)n(C)n1
InChIInChI=1S/C12H14BrN3/c1-3-5-11-14-12(16(2)15-11)9-6-4-7-10(13)8-9/h4,6-8H,3,5H2,1-2H3
InChIKeyRZRXDBXANWTKJB-UHFFFAOYSA-N
MW280.17 g/mol
LogP3.20
Rot. Bonds3

About 5-(3-bromophenyl)-1-methyl-3-propyl-1,2,4-triazole

5-(3-bromophenyl)-1-methyl-3-propyl-1,2,4-triazole (PubChem CID 102042995) has the molecular formula C12H14BrN3 and a molecular weight of 280.17 g/mol. Its IUPAC name is 5-(3-bromophenyl)-1-methyl-3-propyl-1,2,4-triazole.

Molecular Properties

Compound Name5-(3-bromophenyl)-1-methyl-3-propyl-1,2,4-triazole
PubChem CID102042995
Molecular FormulaC12H14BrN3
Molecular Weight280.17 g/mol
Exact Mass279.04
IUPAC Name5-(3-bromophenyl)-1-methyl-3-propyl-1,2,4-triazole
SMILESCCCc1nc(-c2cccc(Br)c2)n(C)n1
InChIInChI=1S/C12H14BrN3/c1-3-5-11-14-12(16(2)15-11)9-6-4-7-10(13)8-9/h4,6-8H,3,5H2,1-2H3
InChIKeyRZRXDBXANWTKJB-UHFFFAOYSA-N
XLogP3.20
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.17
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromophenyl)-1-methyl-3-propyl-1,2,4-triazole?
The IUPAC name of 5-(3-bromophenyl)-1-methyl-3-propyl-1,2,4-triazole (CID 102042995) is 5-(3-bromophenyl)-1-methyl-3-propyl-1,2,4-triazole.
What is the SMILES notation for 5-(3-bromophenyl)-1-methyl-3-propyl-1,2,4-triazole?
The canonical SMILES for 5-(3-bromophenyl)-1-methyl-3-propyl-1,2,4-triazole is CCCc1nc(-c2cccc(Br)c2)n(C)n1.
What is the InChIKey of 5-(3-bromophenyl)-1-methyl-3-propyl-1,2,4-triazole?
The InChIKey is RZRXDBXANWTKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3/c1-3-5-11-14-12(16(2)15-11)9-6-4-7-10(13)8-9/h4,6-8H,3,5H2,1-2H3.
What are the key properties of 5-(3-bromophenyl)-1-methyl-3-propyl-1,2,4-triazole?
5-(3-bromophenyl)-1-methyl-3-propyl-1,2,4-triazole has a molecular weight of 280.17 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromophenyl)-1-methyl-3-propyl-1,2,4-triazole is sourced from PubChem (CID 102042995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).