3-[(3-bromophenyl)methyl]-4-methyl-1,2,4-triazole

C10H10BrN3 — CID 80502908

IUPAC3-[(3-bromophenyl)methyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1Cc1cccc(Br)c1
InChIInChI=1S/C10H10BrN3/c1-14-7-12-13-10(14)6-8-3-2-4-9(11)5-8/h2-5,7H,6H2,1H3
InChIKeyGWZUNIMIHFNQLB-UHFFFAOYSA-N
MW252.12 g/mol
LogP2.17
Rot. Bonds2

About 3-[(3-bromophenyl)methyl]-4-methyl-1,2,4-triazole

3-[(3-bromophenyl)methyl]-4-methyl-1,2,4-triazole (PubChem CID 80502908) has the molecular formula C10H10BrN3 and a molecular weight of 252.12 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3-bromophenyl)methyl]-4-methyl-1,2,4-triazole
PubChem CID80502908
Molecular FormulaC10H10BrN3
Molecular Weight252.12 g/mol
Exact Mass251.01
IUPAC Name3-[(3-bromophenyl)methyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1Cc1cccc(Br)c1
InChIInChI=1S/C10H10BrN3/c1-14-7-12-13-10(14)6-8-3-2-4-9(11)5-8/h2-5,7H,6H2,1H3
InChIKeyGWZUNIMIHFNQLB-UHFFFAOYSA-N
XLogP2.17
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.12
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(3-bromophenyl)methyl]-4-methyl-1,2,4-triazole (CID 80502908) is 3-[(3-bromophenyl)methyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(3-bromophenyl)methyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(3-bromophenyl)methyl]-4-methyl-1,2,4-triazole is Cn1cnnc1Cc1cccc(Br)c1.
What is the InChIKey of 3-[(3-bromophenyl)methyl]-4-methyl-1,2,4-triazole?
The InChIKey is GWZUNIMIHFNQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3/c1-14-7-12-13-10(14)6-8-3-2-4-9(11)5-8/h2-5,7H,6H2,1H3.
What are the key properties of 3-[(3-bromophenyl)methyl]-4-methyl-1,2,4-triazole?
3-[(3-bromophenyl)methyl]-4-methyl-1,2,4-triazole has a molecular weight of 252.12 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)methyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 80502908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).