4-(4-bromophenyl)-1-methyl-4,5-dihydrotriazole

C9H10BrN3 — CID 155187775

IUPAC4-(4-bromophenyl)-1-methyl-4,5-dihydrotriazole
SMILESCN1CC(c2ccc(Br)cc2)N=N1
InChIInChI=1S/C9H10BrN3/c1-13-6-9(11-12-13)7-2-4-8(10)5-3-7/h2-5,9H,6H2,1H3
InChIKeySPXQMVGQLVKEAD-UHFFFAOYSA-N
MW240.10 g/mol
LogP2.80
Rot. Bonds1

About 4-(4-bromophenyl)-1-methyl-4,5-dihydrotriazole

4-(4-bromophenyl)-1-methyl-4,5-dihydrotriazole (PubChem CID 155187775) has the molecular formula C9H10BrN3 and a molecular weight of 240.10 g/mol. Its IUPAC name is 4-(4-bromophenyl)-1-methyl-4,5-dihydrotriazole.

Molecular Properties

Compound Name4-(4-bromophenyl)-1-methyl-4,5-dihydrotriazole
PubChem CID155187775
Molecular FormulaC9H10BrN3
Molecular Weight240.10 g/mol
Exact Mass239.01
IUPAC Name4-(4-bromophenyl)-1-methyl-4,5-dihydrotriazole
SMILESCN1CC(c2ccc(Br)cc2)N=N1
InChIInChI=1S/C9H10BrN3/c1-13-6-9(11-12-13)7-2-4-8(10)5-3-7/h2-5,9H,6H2,1H3
InChIKeySPXQMVGQLVKEAD-UHFFFAOYSA-N
XLogP2.80
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.10
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-1-methyl-4,5-dihydrotriazole?
The IUPAC name of 4-(4-bromophenyl)-1-methyl-4,5-dihydrotriazole (CID 155187775) is 4-(4-bromophenyl)-1-methyl-4,5-dihydrotriazole.
What is the SMILES notation for 4-(4-bromophenyl)-1-methyl-4,5-dihydrotriazole?
The canonical SMILES for 4-(4-bromophenyl)-1-methyl-4,5-dihydrotriazole is CN1CC(c2ccc(Br)cc2)N=N1.
What is the InChIKey of 4-(4-bromophenyl)-1-methyl-4,5-dihydrotriazole?
The InChIKey is SPXQMVGQLVKEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN3/c1-13-6-9(11-12-13)7-2-4-8(10)5-3-7/h2-5,9H,6H2,1H3.
What are the key properties of 4-(4-bromophenyl)-1-methyl-4,5-dihydrotriazole?
4-(4-bromophenyl)-1-methyl-4,5-dihydrotriazole has a molecular weight of 240.10 g/mol, XLogP of 2.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-1-methyl-4,5-dihydrotriazole is sourced from PubChem (CID 155187775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).