1-[1-(2,4-dibromophenyl)-5-ethyltriazol-4-yl]-N-methylpropan-1-amine

C14H18Br2N4 — CID 107431655

IUPAC1-[1-(2,4-dibromophenyl)-5-ethyltriazol-4-yl]-N-methylpropan-1-amine
SMILESCCc1c(C(CC)NC)nnn1-c1ccc(Br)cc1Br
InChIInChI=1S/C14H18Br2N4/c1-4-11(17-3)14-12(5-2)20(19-18-14)13-7-6-9(15)8-10(13)16/h6-8,11,17H,4-5H2,1-3H3
InChIKeyFFVCBCGAQSDLQE-UHFFFAOYSA-N
MW402.13 g/mol
LogP4.03
Rot. Bonds5

About 1-[1-(2,4-dibromophenyl)-5-ethyltriazol-4-yl]-N-methylpropan-1-amine

1-[1-(2,4-dibromophenyl)-5-ethyltriazol-4-yl]-N-methylpropan-1-amine (PubChem CID 107431655) has the molecular formula C14H18Br2N4 and a molecular weight of 402.13 g/mol. Its IUPAC name is 1-[1-(2,4-dibromophenyl)-5-ethyltriazol-4-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name1-[1-(2,4-dibromophenyl)-5-ethyltriazol-4-yl]-N-methylpropan-1-amine
PubChem CID107431655
Molecular FormulaC14H18Br2N4
Molecular Weight402.13 g/mol
Exact Mass399.99
IUPAC Name1-[1-(2,4-dibromophenyl)-5-ethyltriazol-4-yl]-N-methylpropan-1-amine
SMILESCCc1c(C(CC)NC)nnn1-c1ccc(Br)cc1Br
InChIInChI=1S/C14H18Br2N4/c1-4-11(17-3)14-12(5-2)20(19-18-14)13-7-6-9(15)8-10(13)16/h6-8,11,17H,4-5H2,1-3H3
InChIKeyFFVCBCGAQSDLQE-UHFFFAOYSA-N
XLogP4.03
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.13
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dibromophenyl)-5-ethyltriazol-4-yl]-N-methylpropan-1-amine?
The IUPAC name of 1-[1-(2,4-dibromophenyl)-5-ethyltriazol-4-yl]-N-methylpropan-1-amine (CID 107431655) is 1-[1-(2,4-dibromophenyl)-5-ethyltriazol-4-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 1-[1-(2,4-dibromophenyl)-5-ethyltriazol-4-yl]-N-methylpropan-1-amine?
The canonical SMILES for 1-[1-(2,4-dibromophenyl)-5-ethyltriazol-4-yl]-N-methylpropan-1-amine is CCc1c(C(CC)NC)nnn1-c1ccc(Br)cc1Br.
What is the InChIKey of 1-[1-(2,4-dibromophenyl)-5-ethyltriazol-4-yl]-N-methylpropan-1-amine?
The InChIKey is FFVCBCGAQSDLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Br2N4/c1-4-11(17-3)14-12(5-2)20(19-18-14)13-7-6-9(15)8-10(13)16/h6-8,11,17H,4-5H2,1-3H3.
What are the key properties of 1-[1-(2,4-dibromophenyl)-5-ethyltriazol-4-yl]-N-methylpropan-1-amine?
1-[1-(2,4-dibromophenyl)-5-ethyltriazol-4-yl]-N-methylpropan-1-amine has a molecular weight of 402.13 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dibromophenyl)-5-ethyltriazol-4-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 107431655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).