N-[(2-bromophenyl)methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine

C14H17BrN4 — CID 43433211

IUPACN-[(2-bromophenyl)methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine
SMILESCC(NCc1ccccc1Br)c1nnc2n1CCC2
InChIInChI=1S/C14H17BrN4/c1-10(14-18-17-13-7-4-8-19(13)14)16-9-11-5-2-3-6-12(11)15/h2-3,5-6,10,16H,4,7-9H2,1H3
InChIKeyPLLBVYXUGRKQFQ-UHFFFAOYSA-N
MW321.22 g/mol
LogP2.84
Rot. Bonds4

About N-[(2-bromophenyl)methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine

N-[(2-bromophenyl)methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine (PubChem CID 43433211) has the molecular formula C14H17BrN4 and a molecular weight of 321.22 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine
PubChem CID43433211
Molecular FormulaC14H17BrN4
Molecular Weight321.22 g/mol
Exact Mass320.06
IUPAC NameN-[(2-bromophenyl)methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine
SMILESCC(NCc1ccccc1Br)c1nnc2n1CCC2
InChIInChI=1S/C14H17BrN4/c1-10(14-18-17-13-7-4-8-19(13)14)16-9-11-5-2-3-6-12(11)15/h2-3,5-6,10,16H,4,7-9H2,1H3
InChIKeyPLLBVYXUGRKQFQ-UHFFFAOYSA-N
XLogP2.84
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.22
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-bromo-4-methylphenyl)methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine
CID 115556626
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-(1H-indol-4-ylmethyl)ethanamine
CID 63001888
N-(2,3-dihydro-1H-indol-7-ylmethyl)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine
CID 80649684
2-[[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]methyl]-6-methoxyphenol
CID 43748147
N-[(2,6-difluorophenyl)methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine
CID 43748063
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-phenylpropan-1-amine
CID 43748039
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(4-methoxyphenyl)methyl]ethanamine
CID 43433228
N-[(4-bromothiophen-2-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 75422445
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(5-methyl-2-pyridinyl)methyl]ethanamine
CID 80708065
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(2-methylpyrimidin-4-yl)methyl]ethanamine
CID 62748591
N-[(5-methylthiophen-2-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 71929427
(1S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropan-1-amine
CID 97079311

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine?
The IUPAC name of N-[(2-bromophenyl)methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine (CID 43433211) is N-[(2-bromophenyl)methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine?
The canonical SMILES for N-[(2-bromophenyl)methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine is CC(NCc1ccccc1Br)c1nnc2n1CCC2.
What is the InChIKey of N-[(2-bromophenyl)methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine?
The InChIKey is PLLBVYXUGRKQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4/c1-10(14-18-17-13-7-4-8-19(13)14)16-9-11-5-2-3-6-12(11)15/h2-3,5-6,10,16H,4,7-9H2,1H3.
What are the key properties of N-[(2-bromophenyl)methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine?
N-[(2-bromophenyl)methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine has a molecular weight of 321.22 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine is sourced from PubChem (CID 43433211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).