1-[1-(5-bromo-4-fluoro-2-methylphenyl)-5-ethyltriazol-4-yl]propan-1-amine

C14H18BrFN4 — CID 107593569

IUPAC1-[1-(5-bromo-4-fluoro-2-methylphenyl)-5-ethyltriazol-4-yl]propan-1-amine
SMILESCCc1c(C(N)CC)nnn1-c1cc(Br)c(F)cc1C
InChIInChI=1S/C14H18BrFN4/c1-4-11(17)14-12(5-2)20(19-18-14)13-7-9(15)10(16)6-8(13)3/h6-7,11H,4-5,17H2,1-3H3
InChIKeyNCCSWUXMPNFGBL-UHFFFAOYSA-N
MW341.23 g/mol
LogP3.45
Rot. Bonds4

About 1-[1-(5-bromo-4-fluoro-2-methylphenyl)-5-ethyltriazol-4-yl]propan-1-amine

1-[1-(5-bromo-4-fluoro-2-methylphenyl)-5-ethyltriazol-4-yl]propan-1-amine (PubChem CID 107593569) has the molecular formula C14H18BrFN4 and a molecular weight of 341.23 g/mol. Its IUPAC name is 1-[1-(5-bromo-4-fluoro-2-methylphenyl)-5-ethyltriazol-4-yl]propan-1-amine.

Molecular Properties

Compound Name1-[1-(5-bromo-4-fluoro-2-methylphenyl)-5-ethyltriazol-4-yl]propan-1-amine
PubChem CID107593569
Molecular FormulaC14H18BrFN4
Molecular Weight341.23 g/mol
Exact Mass340.07
IUPAC Name1-[1-(5-bromo-4-fluoro-2-methylphenyl)-5-ethyltriazol-4-yl]propan-1-amine
SMILESCCc1c(C(N)CC)nnn1-c1cc(Br)c(F)cc1C
InChIInChI=1S/C14H18BrFN4/c1-4-11(17)14-12(5-2)20(19-18-14)13-7-9(15)10(16)6-8(13)3/h6-7,11H,4-5,17H2,1-3H3
InChIKeyNCCSWUXMPNFGBL-UHFFFAOYSA-N
XLogP3.45
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-bromo-4-fluoro-2-methylphenyl)-5-ethyltriazol-4-yl]propan-1-amine?
The IUPAC name of 1-[1-(5-bromo-4-fluoro-2-methylphenyl)-5-ethyltriazol-4-yl]propan-1-amine (CID 107593569) is 1-[1-(5-bromo-4-fluoro-2-methylphenyl)-5-ethyltriazol-4-yl]propan-1-amine.
What is the SMILES notation for 1-[1-(5-bromo-4-fluoro-2-methylphenyl)-5-ethyltriazol-4-yl]propan-1-amine?
The canonical SMILES for 1-[1-(5-bromo-4-fluoro-2-methylphenyl)-5-ethyltriazol-4-yl]propan-1-amine is CCc1c(C(N)CC)nnn1-c1cc(Br)c(F)cc1C.
What is the InChIKey of 1-[1-(5-bromo-4-fluoro-2-methylphenyl)-5-ethyltriazol-4-yl]propan-1-amine?
The InChIKey is NCCSWUXMPNFGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN4/c1-4-11(17)14-12(5-2)20(19-18-14)13-7-9(15)10(16)6-8(13)3/h6-7,11H,4-5,17H2,1-3H3.
What are the key properties of 1-[1-(5-bromo-4-fluoro-2-methylphenyl)-5-ethyltriazol-4-yl]propan-1-amine?
1-[1-(5-bromo-4-fluoro-2-methylphenyl)-5-ethyltriazol-4-yl]propan-1-amine has a molecular weight of 341.23 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-bromo-4-fluoro-2-methylphenyl)-5-ethyltriazol-4-yl]propan-1-amine is sourced from PubChem (CID 107593569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).