2-(4-bromophenyl)-N-[[4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine

C27H25BrN6 — CID 23575040

IUPAC2-(4-bromophenyl)-N-[[4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine
SMILESBrc1ccc(CCN(Cc2ccc3ccccc3n2)Cc2nncn2Cc2ccccn2)cc1
InChIInChI=1S/C27H25BrN6/c28-23-11-8-21(9-12-23)14-16-33(17-25-13-10-22-5-1-2-7-26(22)31-25)19-27-32-30-20-34(27)18-24-6-3-4-15-29-24/h1-13,15,20H,14,16-19H2
InChIKeyJWFZSZLMLMCYBA-UHFFFAOYSA-N
MW513.44 g/mol
LogP5.28
Rot. Bonds9

About 2-(4-bromophenyl)-N-[[4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine

2-(4-bromophenyl)-N-[[4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine (PubChem CID 23575040) has the molecular formula C27H25BrN6 and a molecular weight of 513.44 g/mol. Its IUPAC name is 2-(4-bromophenyl)-N-[[4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-(4-bromophenyl)-N-[[4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine
PubChem CID23575040
Molecular FormulaC27H25BrN6
Molecular Weight513.44 g/mol
Exact Mass512.13
IUPAC Name2-(4-bromophenyl)-N-[[4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine
SMILESBrc1ccc(CCN(Cc2ccc3ccccc3n2)Cc2nncn2Cc2ccccn2)cc1
InChIInChI=1S/C27H25BrN6/c28-23-11-8-21(9-12-23)14-16-33(17-25-13-10-22-5-1-2-7-26(22)31-25)19-27-32-30-20-34(27)18-24-6-3-4-15-29-24/h1-13,15,20H,14,16-19H2
InChIKeyJWFZSZLMLMCYBA-UHFFFAOYSA-N
XLogP5.28
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.44
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-bromophenyl)-N-[[4-[(4-bromophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine
CID 23575050
4-[[3-[[2-(4-bromophenyl)ethyl-quinolin-2-ylamino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;2-[[3-[[2-(4-bromophenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]-6-methylpyridin-3-ol;2-(4-bromophenyl)-N-[[4-[(6-methyl-2-pyridinyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine;2-(4-bromophenyl)-N-[[4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine
CID 158713804
4-[3-[3-[[2-(4-bromophenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]prop-1-ynyl]benzonitrile
CID 23575140
4-[[3-[[(3-chlorophenyl)methyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile
CID 23575152
[4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]methanamine
CID 82468720
4-[[3-[[2-(4-bromophenyl)ethyl-[(4-phenoxyphenyl)methyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile
CID 23575114
4-[[3-[[2-(4-bromophenyl)ethyl-pyrimidin-2-ylamino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile
CID 23575121
2-(4-methylphenyl)-N,N-bis(pyridin-2-ylmethyl)ethanamine
CID 144884135
2-(4-bromophenyl)-N-[[3-[(3-chlorophenyl)methyl]-1λ3-ioda-3-azacyclohepta-1,4-dien-2-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine
CID 142064241
N-[2-(4-bromophenyl)ethyl]-N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]quinoxaline-2-carboxamide
CID 23575261
4-[[3-[[cyclohexyl(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile
CID 23575199
N,N'-diethyl-N,N'-bis(quinolin-2-ylmethyl)ethane-1,2-diamine
CID 101381014

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-N-[[4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine?
The IUPAC name of 2-(4-bromophenyl)-N-[[4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine (CID 23575040) is 2-(4-bromophenyl)-N-[[4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine.
What is the SMILES notation for 2-(4-bromophenyl)-N-[[4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine?
The canonical SMILES for 2-(4-bromophenyl)-N-[[4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine is Brc1ccc(CCN(Cc2ccc3ccccc3n2)Cc2nncn2Cc2ccccn2)cc1.
What is the InChIKey of 2-(4-bromophenyl)-N-[[4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine?
The InChIKey is JWFZSZLMLMCYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrN6/c28-23-11-8-21(9-12-23)14-16-33(17-25-13-10-22-5-1-2-7-26(22)31-25)19-27-32-30-20-34(27)18-24-6-3-4-15-29-24/h1-13,15,20H,14,16-19H2.
What are the key properties of 2-(4-bromophenyl)-N-[[4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine?
2-(4-bromophenyl)-N-[[4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine has a molecular weight of 513.44 g/mol, XLogP of 5.28, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-N-[[4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine is sourced from PubChem (CID 23575040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).