N-ethyl-3-phenyl-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide

C20H28N6 — CID 111724177

IUPACN-ethyl-3-phenyl-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1nnc2n1CCCC2)N1CCC(c2ccccc2)C1
InChIInChI=1S/C20H28N6/c1-2-21-20(22-14-19-24-23-18-10-6-7-12-26(18)19)25-13-11-17(15-25)16-8-4-3-5-9-16/h3-5,8-9,17H,2,6-7,10-15H2,1H3,(H,21,22)
InChIKeyYXNCLRINIOCEHJ-UHFFFAOYSA-N
MW352.49 g/mol
LogP2.57
Rot. Bonds4

About N-ethyl-3-phenyl-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide

N-ethyl-3-phenyl-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide (PubChem CID 111724177) has the molecular formula C20H28N6 and a molecular weight of 352.49 g/mol. Its IUPAC name is N-ethyl-3-phenyl-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-3-phenyl-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide
PubChem CID111724177
Molecular FormulaC20H28N6
Molecular Weight352.49 g/mol
Exact Mass352.24
IUPAC NameN-ethyl-3-phenyl-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1nnc2n1CCCC2)N1CCC(c2ccccc2)C1
InChIInChI=1S/C20H28N6/c1-2-21-20(22-14-19-24-23-18-10-6-7-12-26(18)19)25-13-11-17(15-25)16-8-4-3-5-9-16/h3-5,8-9,17H,2,6-7,10-15H2,1H3,(H,21,22)
InChIKeyYXNCLRINIOCEHJ-UHFFFAOYSA-N
XLogP2.57
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.49
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-ethyl-3-hydroxy-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111550461
N-ethyl-3-pentan-3-yl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743876
N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide
CID 111724371
N-ethyl-3-(methoxymethyl)-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-1-carboximidamide
CID 111736471
N-ethyl-3,5-dimethyl-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidine-1-carboximidamide
CID 111154269
N'-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426147
N'-methyl-3-phenyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrrolidine-1-carboximidamide
CID 111723899
N'-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-ethyl-3-pentan-3-ylpyrrolidine-1-carboximidamide
CID 111743709
4-benzylidene-N-ethyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-1-carboximidamide;hydroiodide
CID 109414368
N-ethyl-4-[(E)-3-phenylprop-2-enyl]-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide
CID 111218565
4-ethoxy-N-ethyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-1-carboximidamide;hydroiodide
CID 111958932
N,2-diethyl-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiomorpholine-4-carboximidamide
CID 109486312

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-phenyl-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-3-phenyl-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide (CID 111724177) is N-ethyl-3-phenyl-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-3-phenyl-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-3-phenyl-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide is CCN/C(=N\Cc1nnc2n1CCCC2)N1CCC(c2ccccc2)C1.
What is the InChIKey of N-ethyl-3-phenyl-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide?
The InChIKey is YXNCLRINIOCEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6/c1-2-21-20(22-14-19-24-23-18-10-6-7-12-26(18)19)25-13-11-17(15-25)16-8-4-3-5-9-16/h3-5,8-9,17H,2,6-7,10-15H2,1H3,(H,21,22).
What are the key properties of N-ethyl-3-phenyl-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide?
N-ethyl-3-phenyl-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide has a molecular weight of 352.49 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-phenyl-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111724177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).