1-(3-bromophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine

C13H17BrN4 — CID 64547333

IUPAC1-(3-bromophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine
SMILESCCC(NCCc1ncn[nH]1)c1cccc(Br)c1
InChIInChI=1S/C13H17BrN4/c1-2-12(10-4-3-5-11(14)8-10)15-7-6-13-16-9-17-18-13/h3-5,8-9,12,15H,2,6-7H2,1H3,(H,16,17,18)
InChIKeyIGOWPJJREHJBCD-UHFFFAOYSA-N
MW309.21 g/mol
LogP2.85
Rot. Bonds6

About 1-(3-bromophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine

1-(3-bromophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine (PubChem CID 64547333) has the molecular formula C13H17BrN4 and a molecular weight of 309.21 g/mol. Its IUPAC name is 1-(3-bromophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine.

Molecular Properties

Compound Name1-(3-bromophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine
PubChem CID64547333
Molecular FormulaC13H17BrN4
Molecular Weight309.21 g/mol
Exact Mass308.06
IUPAC Name1-(3-bromophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine
SMILESCCC(NCCc1ncn[nH]1)c1cccc(Br)c1
InChIInChI=1S/C13H17BrN4/c1-2-12(10-4-3-5-11(14)8-10)15-7-6-13-16-9-17-18-13/h3-5,8-9,12,15H,2,6-7H2,1H3,(H,16,17,18)
InChIKeyIGOWPJJREHJBCD-UHFFFAOYSA-N
XLogP2.85
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromophenyl)-N-(2-phenylethyl)propan-1-amine
CID 43761869
1-(furan-2-yl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine
CID 64548306
1-(3-bromophenyl)-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]propan-1-amine
CID 106395858
N-[1-(3-bromophenyl)propyl]butan-1-amine
CID 43759360
1-(3-bromophenyl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]propan-1-amine
CID 62039401
3-methyl-1-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butan-1-amine
CID 64548527
(1R)-1-(3-chloro-2-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine
CID 99715695
3,3-dimethyl-1-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butan-1-amine
CID 64545600
1-(3-bromophenyl)-N-[2-(2,2-difluoroethoxy)ethyl]propan-1-amine
CID 103082647
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 64547950
1-(3-bromophenyl)-N-(2-ethylsulfinylethyl)propan-1-amine
CID 115718977
N-[2-[1-(3-bromophenyl)propylamino]ethyl]-2-methylpropanamide
CID 43767682

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine?
The IUPAC name of 1-(3-bromophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine (CID 64547333) is 1-(3-bromophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine.
What is the SMILES notation for 1-(3-bromophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine?
The canonical SMILES for 1-(3-bromophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine is CCC(NCCc1ncn[nH]1)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine?
The InChIKey is IGOWPJJREHJBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4/c1-2-12(10-4-3-5-11(14)8-10)15-7-6-13-16-9-17-18-13/h3-5,8-9,12,15H,2,6-7H2,1H3,(H,16,17,18).
What are the key properties of 1-(3-bromophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine?
1-(3-bromophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine has a molecular weight of 309.21 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine is sourced from PubChem (CID 64547333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).