3-(2-bromophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]cyclobutan-1-amine

C15H19BrN4 — CID 80681078

IUPAC3-(2-bromophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]cyclobutan-1-amine
SMILESCn1cnc(CCNC2CC(c3ccccc3Br)C2)n1
InChIInChI=1S/C15H19BrN4/c1-20-10-18-15(19-20)6-7-17-12-8-11(9-12)13-4-2-3-5-14(13)16/h2-5,10-12,17H,6-9H2,1H3
InChIKeyZTLFWUKZFQMOBX-UHFFFAOYSA-N
MW335.25 g/mol
LogP2.66
Rot. Bonds5

About 3-(2-bromophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]cyclobutan-1-amine

3-(2-bromophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]cyclobutan-1-amine (PubChem CID 80681078) has the molecular formula C15H19BrN4 and a molecular weight of 335.25 g/mol. Its IUPAC name is 3-(2-bromophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]cyclobutan-1-amine.

Molecular Properties

Compound Name3-(2-bromophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]cyclobutan-1-amine
PubChem CID80681078
Molecular FormulaC15H19BrN4
Molecular Weight335.25 g/mol
Exact Mass334.08
IUPAC Name3-(2-bromophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]cyclobutan-1-amine
SMILESCn1cnc(CCNC2CC(c3ccccc3Br)C2)n1
InChIInChI=1S/C15H19BrN4/c1-20-10-18-15(19-20)6-7-17-12-8-11(9-12)13-4-2-3-5-14(13)16/h2-5,10-12,17H,6-9H2,1H3
InChIKeyZTLFWUKZFQMOBX-UHFFFAOYSA-N
XLogP2.66
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]cyclobutan-1-amine?
The IUPAC name of 3-(2-bromophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]cyclobutan-1-amine (CID 80681078) is 3-(2-bromophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]cyclobutan-1-amine.
What is the SMILES notation for 3-(2-bromophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]cyclobutan-1-amine?
The canonical SMILES for 3-(2-bromophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]cyclobutan-1-amine is Cn1cnc(CCNC2CC(c3ccccc3Br)C2)n1.
What is the InChIKey of 3-(2-bromophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]cyclobutan-1-amine?
The InChIKey is ZTLFWUKZFQMOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN4/c1-20-10-18-15(19-20)6-7-17-12-8-11(9-12)13-4-2-3-5-14(13)16/h2-5,10-12,17H,6-9H2,1H3.
What are the key properties of 3-(2-bromophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]cyclobutan-1-amine?
3-(2-bromophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]cyclobutan-1-amine has a molecular weight of 335.25 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]cyclobutan-1-amine is sourced from PubChem (CID 80681078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).