2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine

C17H23FN6 — CID 111285391

IUPAC2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine
SMILESCCN/C(=N\Cc1nnc2n1CCC2)N(C)Cc1cccc(F)c1
InChIInChI=1S/C17H23FN6/c1-3-19-17(23(2)12-13-6-4-7-14(18)10-13)20-11-16-22-21-15-8-5-9-24(15)16/h4,6-7,10H,3,5,8-9,11-12H2,1-2H3,(H,19,20)
InChIKeyUGERGKGNFGRCET-UHFFFAOYSA-N
MW330.41 g/mol
LogP1.96
Rot. Bonds5

About 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine

2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine (PubChem CID 111285391) has the molecular formula C17H23FN6 and a molecular weight of 330.41 g/mol. Its IUPAC name is 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine.

Molecular Properties

Compound Name2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine
PubChem CID111285391
Molecular FormulaC17H23FN6
Molecular Weight330.41 g/mol
Exact Mass330.20
IUPAC Name2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine
SMILESCCN/C(=N\Cc1nnc2n1CCC2)N(C)Cc1cccc(F)c1
InChIInChI=1S/C17H23FN6/c1-3-19-17(23(2)12-13-6-4-7-14(18)10-13)20-11-16-22-21-15-8-5-9-24(15)16/h4,6-7,10H,3,5,8-9,11-12H2,1-2H3,(H,19,20)
InChIKeyUGERGKGNFGRCET-UHFFFAOYSA-N
XLogP1.96
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 51.96
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

3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
CID 111285518
3-ethyl-1-[(4-ethylphenyl)methyl]-1-methyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111283106
1-[(3,4-dichlorophenyl)methyl]-3-ethyl-1-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111306277
1-[(3,4-dichlorophenyl)methyl]-3-ethyl-1-methyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111306240
3-ethyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111299205
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine
CID 111274893
1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111293913
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111281518
3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111287002
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109421898
1-butyl-3-ethyl-1-methyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111159853
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine
CID 111285481

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine?
The IUPAC name of 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine (CID 111285391) is 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine.
What is the SMILES notation for 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine?
The canonical SMILES for 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine is CCN/C(=N\Cc1nnc2n1CCC2)N(C)Cc1cccc(F)c1.
What is the InChIKey of 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine?
The InChIKey is UGERGKGNFGRCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN6/c1-3-19-17(23(2)12-13-6-4-7-14(18)10-13)20-11-16-22-21-15-8-5-9-24(15)16/h4,6-7,10H,3,5,8-9,11-12H2,1-2H3,(H,19,20).
What are the key properties of 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine?
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine has a molecular weight of 330.41 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 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)-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine is sourced from PubChem (CID 111285391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).