5-[1-(3-bromophenyl)-3-methylcyclobutyl]-4-methyl-1,5-dihydro-1,2,4-triazole

C14H18BrN3 — CID 170736844

IUPAC5-[1-(3-bromophenyl)-3-methylcyclobutyl]-4-methyl-1,5-dihydro-1,2,4-triazole
SMILESCC1CC(c2cccc(Br)c2)(C2NN=CN2C)C1
InChIInChI=1S/C14H18BrN3/c1-10-7-14(8-10,13-17-16-9-18(13)2)11-4-3-5-12(15)6-11/h3-6,9-10,13,17H,7-8H2,1-2H3
InChIKeyOPEDXLWIFKEGNY-UHFFFAOYSA-N
MW308.22 g/mol
LogP2.92
Rot. Bonds2

About 5-[1-(3-bromophenyl)-3-methylcyclobutyl]-4-methyl-1,5-dihydro-1,2,4-triazole

5-[1-(3-bromophenyl)-3-methylcyclobutyl]-4-methyl-1,5-dihydro-1,2,4-triazole (PubChem CID 170736844) has the molecular formula C14H18BrN3 and a molecular weight of 308.22 g/mol. Its IUPAC name is 5-[1-(3-bromophenyl)-3-methylcyclobutyl]-4-methyl-1,5-dihydro-1,2,4-triazole.

Molecular Properties

Compound Name5-[1-(3-bromophenyl)-3-methylcyclobutyl]-4-methyl-1,5-dihydro-1,2,4-triazole
PubChem CID170736844
Molecular FormulaC14H18BrN3
Molecular Weight308.22 g/mol
Exact Mass307.07
IUPAC Name5-[1-(3-bromophenyl)-3-methylcyclobutyl]-4-methyl-1,5-dihydro-1,2,4-triazole
SMILESCC1CC(c2cccc(Br)c2)(C2NN=CN2C)C1
InChIInChI=1S/C14H18BrN3/c1-10-7-14(8-10,13-17-16-9-18(13)2)11-4-3-5-12(15)6-11/h3-6,9-10,13,17H,7-8H2,1-2H3
InChIKeyOPEDXLWIFKEGNY-UHFFFAOYSA-N
XLogP2.92
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-bromophenyl)-3-methylcyclobutyl]-4-methyl-1,5-dihydro-1,2,4-triazole?
The IUPAC name of 5-[1-(3-bromophenyl)-3-methylcyclobutyl]-4-methyl-1,5-dihydro-1,2,4-triazole (CID 170736844) is 5-[1-(3-bromophenyl)-3-methylcyclobutyl]-4-methyl-1,5-dihydro-1,2,4-triazole.
What is the SMILES notation for 5-[1-(3-bromophenyl)-3-methylcyclobutyl]-4-methyl-1,5-dihydro-1,2,4-triazole?
The canonical SMILES for 5-[1-(3-bromophenyl)-3-methylcyclobutyl]-4-methyl-1,5-dihydro-1,2,4-triazole is CC1CC(c2cccc(Br)c2)(C2NN=CN2C)C1.
What is the InChIKey of 5-[1-(3-bromophenyl)-3-methylcyclobutyl]-4-methyl-1,5-dihydro-1,2,4-triazole?
The InChIKey is OPEDXLWIFKEGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3/c1-10-7-14(8-10,13-17-16-9-18(13)2)11-4-3-5-12(15)6-11/h3-6,9-10,13,17H,7-8H2,1-2H3.
What are the key properties of 5-[1-(3-bromophenyl)-3-methylcyclobutyl]-4-methyl-1,5-dihydro-1,2,4-triazole?
5-[1-(3-bromophenyl)-3-methylcyclobutyl]-4-methyl-1,5-dihydro-1,2,4-triazole has a molecular weight of 308.22 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-bromophenyl)-3-methylcyclobutyl]-4-methyl-1,5-dihydro-1,2,4-triazole is sourced from PubChem (CID 170736844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).