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

C16H22N4 — CID 43748039

IUPACN-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-phenylpropan-1-amine
SMILESCC(NCCCc1ccccc1)c1nnc2n1CCC2
InChIInChI=1S/C16H22N4/c1-13(16-19-18-15-10-6-12-20(15)16)17-11-5-9-14-7-3-2-4-8-14/h2-4,7-8,13,17H,5-6,9-12H2,1H3
InChIKeyZKUDIHMZHXLFMB-UHFFFAOYSA-N
MW270.38 g/mol
LogP2.51
Rot. Bonds6

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

N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-phenylpropan-1-amine (PubChem CID 43748039) has the molecular formula C16H22N4 and a molecular weight of 270.38 g/mol. Its IUPAC name is N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-phenylpropan-1-amine.

Molecular Properties

Compound NameN-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-phenylpropan-1-amine
PubChem CID43748039
Molecular FormulaC16H22N4
Molecular Weight270.38 g/mol
Exact Mass270.18
IUPAC NameN-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-phenylpropan-1-amine
SMILESCC(NCCCc1ccccc1)c1nnc2n1CCC2
InChIInChI=1S/C16H22N4/c1-13(16-19-18-15-10-6-12-20(15)16)17-11-5-9-14-7-3-2-4-8-14/h2-4,7-8,13,17H,5-6,9-12H2,1H3
InChIKeyZKUDIHMZHXLFMB-UHFFFAOYSA-N
XLogP2.51
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-methylsulfanylpropan-1-amine
CID 43748042
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-phenylethanamine
CID 43748158
N-[(2-bromophenyl)methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine
CID 43433211
N-[(2,6-difluorophenyl)methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine
CID 43748063
(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]ethanamine
CID 51941240
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(4-methoxyphenyl)methyl]ethanamine
CID 43433228
N-(pyridin-3-ylmethyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
CID 43426023
3-phenyl-N-propan-2-ylpropan-1-amine
CID 11412689
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzamide
CID 60715577
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
2,2-dimethyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propan-1-amine
CID 61325147

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]-3-phenylpropan-1-amine?
The IUPAC name of N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-phenylpropan-1-amine (CID 43748039) is N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-phenylpropan-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]-3-phenylpropan-1-amine?
The canonical SMILES for N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-phenylpropan-1-amine is CC(NCCCc1ccccc1)c1nnc2n1CCC2.
What is the InChIKey of N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-phenylpropan-1-amine?
The InChIKey is ZKUDIHMZHXLFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4/c1-13(16-19-18-15-10-6-12-20(15)16)17-11-5-9-14-7-3-2-4-8-14/h2-4,7-8,13,17H,5-6,9-12H2,1H3.
What are the key properties of N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-phenylpropan-1-amine?
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-phenylpropan-1-amine has a molecular weight of 270.38 g/mol, XLogP of 2.51, 6 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]-3-phenylpropan-1-amine is sourced from PubChem (CID 43748039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).