2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(2-phenylethyl)guanidine;hydroiodide

C15H21IN6 — CID 111039232

IUPAC2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(2-phenylethyl)guanidine;hydroiodide
SMILESI.N/C(=N\Cc1nnc2n1CCC2)NCCc1ccccc1
InChIInChI=1S/C15H20N6.HI/c16-15(17-9-8-12-5-2-1-3-6-12)18-11-14-20-19-13-7-4-10-21(13)14;/h1-3,5-6H,4,7-11H2,(H3,16,17,18);1H
InChIKeyQZDIGKRIWUNMJV-UHFFFAOYSA-N
MW412.28 g/mol
LogP1.49
Rot. Bonds5

About 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(2-phenylethyl)guanidine;hydroiodide

2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(2-phenylethyl)guanidine;hydroiodide (PubChem CID 111039232) has the molecular formula C15H21IN6 and a molecular weight of 412.28 g/mol. Its IUPAC name is 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(2-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(2-phenylethyl)guanidine;hydroiodide
PubChem CID111039232
Molecular FormulaC15H21IN6
Molecular Weight412.28 g/mol
Exact Mass412.09
IUPAC Name2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(2-phenylethyl)guanidine;hydroiodide
SMILESI.N/C(=N\Cc1nnc2n1CCC2)NCCc1ccccc1
InChIInChI=1S/C15H20N6.HI/c16-15(17-9-8-12-5-2-1-3-6-12)18-11-14-20-19-13-7-4-10-21(13)14;/h1-3,5-6H,4,7-11H2,(H3,16,17,18);1H
InChIKeyQZDIGKRIWUNMJV-UHFFFAOYSA-N
XLogP1.49
TPSA81.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.28
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111020206
1-[2-(4-chlorophenyl)ethyl]-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethylguanidine;hydroiodide
CID 111020236
1-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111892308
1-[2-(4-chlorophenyl)ethyl]-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethylguanidine
CID 111020237
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(4-ethylphenyl)guanidine
CID 119117949
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(4-methylphenyl)guanidine;hydroiodide
CID 111039248
1-octyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111072647
1-prop-2-enyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 119119605
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 111357837
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111229611
1-(3,4-dihydro-2H-chromen-4-yl)-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)guanidine;hydroiodide
CID 119140713
1-(2-phenylethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111065992

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(2-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(2-phenylethyl)guanidine;hydroiodide (CID 111039232) is 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(2-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(2-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(2-phenylethyl)guanidine;hydroiodide is I.N/C(=N\Cc1nnc2n1CCC2)NCCc1ccccc1.
What is the InChIKey of 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(2-phenylethyl)guanidine;hydroiodide?
The InChIKey is QZDIGKRIWUNMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6.HI/c16-15(17-9-8-12-5-2-1-3-6-12)18-11-14-20-19-13-7-4-10-21(13)14;/h1-3,5-6H,4,7-11H2,(H3,16,17,18);1H.
What are the key properties of 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(2-phenylethyl)guanidine;hydroiodide?
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(2-phenylethyl)guanidine;hydroiodide has a molecular weight of 412.28 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(2-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111039232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).