5-benzyl-3-bromo-1-methyl-1,2,4-triazole

C10H10BrN3 — CID 172585289

IUPAC5-benzyl-3-bromo-1-methyl-1,2,4-triazole
SMILESCn1nc(Br)nc1Cc1ccccc1
InChIInChI=1S/C10H10BrN3/c1-14-9(12-10(11)13-14)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKeyURAZGPPTOFMTSR-UHFFFAOYSA-N
MW252.12 g/mol
LogP2.17
Rot. Bonds2

About 5-benzyl-3-bromo-1-methyl-1,2,4-triazole

5-benzyl-3-bromo-1-methyl-1,2,4-triazole (PubChem CID 172585289) has the molecular formula C10H10BrN3 and a molecular weight of 252.12 g/mol. Its IUPAC name is 5-benzyl-3-bromo-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name5-benzyl-3-bromo-1-methyl-1,2,4-triazole
PubChem CID172585289
Molecular FormulaC10H10BrN3
Molecular Weight252.12 g/mol
Exact Mass251.01
IUPAC Name5-benzyl-3-bromo-1-methyl-1,2,4-triazole
SMILESCn1nc(Br)nc1Cc1ccccc1
InChIInChI=1S/C10H10BrN3/c1-14-9(12-10(11)13-14)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKeyURAZGPPTOFMTSR-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 5-benzyl-3-bromo-1-methyl-1,2,4-triazole?
The IUPAC name of 5-benzyl-3-bromo-1-methyl-1,2,4-triazole (CID 172585289) is 5-benzyl-3-bromo-1-methyl-1,2,4-triazole.
What is the SMILES notation for 5-benzyl-3-bromo-1-methyl-1,2,4-triazole?
The canonical SMILES for 5-benzyl-3-bromo-1-methyl-1,2,4-triazole is Cn1nc(Br)nc1Cc1ccccc1.
What is the InChIKey of 5-benzyl-3-bromo-1-methyl-1,2,4-triazole?
The InChIKey is URAZGPPTOFMTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3/c1-14-9(12-10(11)13-14)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3.
What are the key properties of 5-benzyl-3-bromo-1-methyl-1,2,4-triazole?
5-benzyl-3-bromo-1-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 5-benzyl-3-bromo-1-methyl-1,2,4-triazole is sourced from PubChem (CID 172585289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).