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

C15H19BrN4 — CID 115556626

IUPACN-[(2-bromo-4-methylphenyl)methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine
SMILESCc1ccc(CNC(C)c2nnc3n2CCC3)c(Br)c1
InChIInChI=1S/C15H19BrN4/c1-10-5-6-12(13(16)8-10)9-17-11(2)15-19-18-14-4-3-7-20(14)15/h5-6,8,11,17H,3-4,7,9H2,1-2H3
InChIKeyQIFCQQSVUYYWOC-UHFFFAOYSA-N
MW335.25 g/mol
LogP3.15
Rot. Bonds4

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

N-[(2-bromo-4-methylphenyl)methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine (PubChem CID 115556626) has the molecular formula C15H19BrN4 and a molecular weight of 335.25 g/mol. Its IUPAC name is N-[(2-bromo-4-methylphenyl)methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(2-bromo-4-methylphenyl)methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine
PubChem CID115556626
Molecular FormulaC15H19BrN4
Molecular Weight335.25 g/mol
Exact Mass334.08
IUPAC NameN-[(2-bromo-4-methylphenyl)methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine
SMILESCc1ccc(CNC(C)c2nnc3n2CCC3)c(Br)c1
InChIInChI=1S/C15H19BrN4/c1-10-5-6-12(13(16)8-10)9-17-11(2)15-19-18-14-4-3-7-20(14)15/h5-6,8,11,17H,3-4,7,9H2,1-2H3
InChIKeyQIFCQQSVUYYWOC-UHFFFAOYSA-N
XLogP3.15
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-bromophenyl)methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine
CID 43433211
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(5-methyl-2-pyridinyl)methyl]ethanamine
CID 80708065
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
N-[(2,6-difluorophenyl)methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine
CID 43748063
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
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(4-methoxyphenyl)methyl]ethanamine
CID 43433228
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-fluoro-5-methoxyphenyl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 154759294
2-[[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]methyl]-6-methoxyphenol
CID 43748147
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
N-[(5-bromothiophen-3-yl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
CID 43746961

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-methylphenyl)methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine?
The IUPAC name of N-[(2-bromo-4-methylphenyl)methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine (CID 115556626) is N-[(2-bromo-4-methylphenyl)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-bromo-4-methylphenyl)methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine?
The canonical SMILES for N-[(2-bromo-4-methylphenyl)methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine is Cc1ccc(CNC(C)c2nnc3n2CCC3)c(Br)c1.
What is the InChIKey of N-[(2-bromo-4-methylphenyl)methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine?
The InChIKey is QIFCQQSVUYYWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN4/c1-10-5-6-12(13(16)8-10)9-17-11(2)15-19-18-14-4-3-7-20(14)15/h5-6,8,11,17H,3-4,7,9H2,1-2H3.
What are the key properties of N-[(2-bromo-4-methylphenyl)methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine?
N-[(2-bromo-4-methylphenyl)methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine has a molecular weight of 335.25 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-methylphenyl)methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine is sourced from PubChem (CID 115556626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).