N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(4-fluorophenyl)propan-1-amine

C16H21FN4 — CID 43748170

IUPACN-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(4-fluorophenyl)propan-1-amine
SMILESCCC(NC(C)c1nnc2n1CCC2)c1ccc(F)cc1
InChIInChI=1S/C16H21FN4/c1-3-14(12-6-8-13(17)9-7-12)18-11(2)16-20-19-15-5-4-10-21(15)16/h6-9,11,14,18H,3-5,10H2,1-2H3
InChIKeyORIJYAREMDFUHJ-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.17
Rot. Bonds5

About N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(4-fluorophenyl)propan-1-amine

N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(4-fluorophenyl)propan-1-amine (PubChem CID 43748170) has the molecular formula C16H21FN4 and a molecular weight of 288.37 g/mol. Its IUPAC name is N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(4-fluorophenyl)propan-1-amine.

Molecular Properties

Compound NameN-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(4-fluorophenyl)propan-1-amine
PubChem CID43748170
Molecular FormulaC16H21FN4
Molecular Weight288.37 g/mol
Exact Mass288.18
IUPAC NameN-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(4-fluorophenyl)propan-1-amine
SMILESCCC(NC(C)c1nnc2n1CCC2)c1ccc(F)cc1
InChIInChI=1S/C16H21FN4/c1-3-14(12-6-8-13(17)9-7-12)18-11(2)16-20-19-15-5-4-10-21(15)16/h6-9,11,14,18H,3-5,10H2,1-2H3
InChIKeyORIJYAREMDFUHJ-UHFFFAOYSA-N
XLogP3.17
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(4-ethylphenyl)ethanamine
CID 43748123
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]pentan-3-amine
CID 43748148
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-phenylethanamine
CID 43748158
1-(2-bromo-4-fluorophenyl)-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]ethanamine
CID 104663716
3-[1-(4-fluorophenyl)-2-methylpropyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 10357504
(2R)-N-[(4-fluorophenyl)methyl]-2-[[(1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]amino]propanamide
CID 97089766
1-(4-fluorophenyl)-N-[1-(4-fluorophenyl)ethyl]propan-1-amine
CID 43096584
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1,1-difluoropropan-2-amine
CID 102869005
N-[(2,6-difluorophenyl)methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine
CID 43748063
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]hexan-2-amine
CID 43791499
1-cyclopropyl-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]ethanamine
CID 43748151
N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]hexan-3-amine
CID 103920945

Frequently Asked Questions

What is the IUPAC name of N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(4-fluorophenyl)propan-1-amine?
The IUPAC name of N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(4-fluorophenyl)propan-1-amine (CID 43748170) is N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(4-fluorophenyl)propan-1-amine.
What is the SMILES notation for N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(4-fluorophenyl)propan-1-amine?
The canonical SMILES for N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(4-fluorophenyl)propan-1-amine is CCC(NC(C)c1nnc2n1CCC2)c1ccc(F)cc1.
What is the InChIKey of N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(4-fluorophenyl)propan-1-amine?
The InChIKey is ORIJYAREMDFUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4/c1-3-14(12-6-8-13(17)9-7-12)18-11(2)16-20-19-15-5-4-10-21(15)16/h6-9,11,14,18H,3-5,10H2,1-2H3.
What are the key properties of N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(4-fluorophenyl)propan-1-amine?
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(4-fluorophenyl)propan-1-amine has a molecular weight of 288.37 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(4-fluorophenyl)propan-1-amine is sourced from PubChem (CID 43748170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).