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

C9H8BrN3 — CID 43166781

IUPAC3-(3-bromophenyl)-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(-c2cccc(Br)c2)n[nH]1
InChIInChI=1S/C9H8BrN3/c1-6-11-9(13-12-6)7-3-2-4-8(10)5-7/h2-5H,1H3,(H,11,12,13)
InChIKeyKFXATCVKCCDIHB-UHFFFAOYSA-N
MW238.09 g/mol
LogP2.54
Rot. Bonds1

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

3-(3-bromophenyl)-5-methyl-1H-1,2,4-triazole (PubChem CID 43166781) has the molecular formula C9H8BrN3 and a molecular weight of 238.09 g/mol. Its IUPAC name is 3-(3-bromophenyl)-5-methyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-bromophenyl)-5-methyl-1H-1,2,4-triazole
PubChem CID43166781
Molecular FormulaC9H8BrN3
Molecular Weight238.09 g/mol
Exact Mass236.99
IUPAC Name3-(3-bromophenyl)-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(-c2cccc(Br)c2)n[nH]1
InChIInChI=1S/C9H8BrN3/c1-6-11-9(13-12-6)7-3-2-4-8(10)5-7/h2-5H,1H3,(H,11,12,13)
InChIKeyKFXATCVKCCDIHB-UHFFFAOYSA-N
XLogP2.54
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.09
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-5-methyl-1H-1,2,4-triazole?
The IUPAC name of 3-(3-bromophenyl)-5-methyl-1H-1,2,4-triazole (CID 43166781) is 3-(3-bromophenyl)-5-methyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-(3-bromophenyl)-5-methyl-1H-1,2,4-triazole?
The canonical SMILES for 3-(3-bromophenyl)-5-methyl-1H-1,2,4-triazole is Cc1nc(-c2cccc(Br)c2)n[nH]1.
What is the InChIKey of 3-(3-bromophenyl)-5-methyl-1H-1,2,4-triazole?
The InChIKey is KFXATCVKCCDIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3/c1-6-11-9(13-12-6)7-3-2-4-8(10)5-7/h2-5H,1H3,(H,11,12,13).
What are the key properties of 3-(3-bromophenyl)-5-methyl-1H-1,2,4-triazole?
3-(3-bromophenyl)-5-methyl-1H-1,2,4-triazole has a molecular weight of 238.09 g/mol, XLogP of 2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-5-methyl-1H-1,2,4-triazole is sourced from PubChem (CID 43166781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).