2-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]-N-methylethanamine

C11H13BrN4 — CID 117451108

IUPAC2-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]-N-methylethanamine
SMILESCNCCc1ccc(-n2cncn2)c(Br)c1
InChIInChI=1S/C11H13BrN4/c1-13-5-4-9-2-3-11(10(12)6-9)16-8-14-7-15-16/h2-3,6-8,13H,4-5H2,1H3
InChIKeyIFPPDEXPINMQEU-UHFFFAOYSA-N
MW281.16 g/mol
LogP1.79
Rot. Bonds4

About 2-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]-N-methylethanamine

2-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]-N-methylethanamine (PubChem CID 117451108) has the molecular formula C11H13BrN4 and a molecular weight of 281.16 g/mol. Its IUPAC name is 2-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]-N-methylethanamine.

Molecular Properties

Compound Name2-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]-N-methylethanamine
PubChem CID117451108
Molecular FormulaC11H13BrN4
Molecular Weight281.16 g/mol
Exact Mass280.03
IUPAC Name2-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]-N-methylethanamine
SMILESCNCCc1ccc(-n2cncn2)c(Br)c1
InChIInChI=1S/C11H13BrN4/c1-13-5-4-9-2-3-11(10(12)6-9)16-8-14-7-15-16/h2-3,6-8,13H,4-5H2,1H3
InChIKeyIFPPDEXPINMQEU-UHFFFAOYSA-N
XLogP1.79
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.16
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]methyl]propan-1-amine
CID 114062881
2-(3-bromo-4-pyrrolidin-1-ylphenyl)-N-methylethanamine
CID 117455100
2-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]propan-1-amine
CID 117451104
(E)-3-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-amine
CID 117447384
1-[5-(chloromethyl)-2-methylphenyl]-1,2,4-triazole
CID 105405915
2-bromo-4-[[2-(1,2,4-triazol-1-yl)anilino]methyl]phenol
CID 63047079
N-[(4-bromo-3-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 66474810
4-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]butan-1-amine
CID 117340419
3-fluoro-N-(2-phenylethyl)-4-(1,2,4-triazol-1-yl)aniline
CID 60933338
1-[1-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]cyclopropyl]ethanamine
CID 117492210
(2S)-N-[2-(3-bromo-4-fluorophenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 94184107
3-amino-3-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]propanoic acid
CID 117495911

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]-N-methylethanamine?
The IUPAC name of 2-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]-N-methylethanamine (CID 117451108) is 2-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]-N-methylethanamine.
What is the SMILES notation for 2-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]-N-methylethanamine?
The canonical SMILES for 2-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]-N-methylethanamine is CNCCc1ccc(-n2cncn2)c(Br)c1.
What is the InChIKey of 2-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]-N-methylethanamine?
The InChIKey is IFPPDEXPINMQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4/c1-13-5-4-9-2-3-11(10(12)6-9)16-8-14-7-15-16/h2-3,6-8,13H,4-5H2,1H3.
What are the key properties of 2-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]-N-methylethanamine?
2-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]-N-methylethanamine has a molecular weight of 281.16 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]-N-methylethanamine is sourced from PubChem (CID 117451108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).