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

C16H19Cl3N6O — CID 109464322

IUPAC1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine
SMILESC/N=C(\NCCOc1c(Cl)cc(Cl)cc1Cl)NCc1nnc2n1CCC2
InChIInChI=1S/C16H19Cl3N6O/c1-20-16(22-9-14-24-23-13-3-2-5-25(13)14)21-4-6-26-15-11(18)7-10(17)8-12(15)19/h7-8H,2-6,9H2,1H3,(H2,20,21,22)
InChIKeyZXKDVNGXQFDRQX-UHFFFAOYSA-N
MW417.73 g/mol
LogP2.93
Rot. Bonds6

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

1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine (PubChem CID 109464322) has the molecular formula C16H19Cl3N6O and a molecular weight of 417.73 g/mol. Its IUPAC name is 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine.

Molecular Properties

Compound Name1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine
PubChem CID109464322
Molecular FormulaC16H19Cl3N6O
Molecular Weight417.73 g/mol
Exact Mass416.07
IUPAC Name1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine
SMILESC/N=C(\NCCOc1c(Cl)cc(Cl)cc1Cl)NCc1nnc2n1CCC2
InChIInChI=1S/C16H19Cl3N6O/c1-20-16(22-9-14-24-23-13-3-2-5-25(13)14)21-4-6-26-15-11(18)7-10(17)8-12(15)19/h7-8H,2-6,9H2,1H3,(H2,20,21,22)
InChIKeyZXKDVNGXQFDRQX-UHFFFAOYSA-N
XLogP2.93
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.73
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide
CID 109464179
1-(2-cycloheptyloxyethyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine
CID 111575331
2-methyl-1-(2-phenoxyethyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111006177
1-butyl-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine
CID 111020163
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110979226
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide
CID 109464413
1-(cyclopropylmethyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine
CID 111020585
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide
CID 109464235
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111020529
1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine
CID 109464252
1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide
CID 111197575
1-butyl-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111150388

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine?
The IUPAC name of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine (CID 109464322) is 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine.
What is the SMILES notation for 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine?
The canonical SMILES for 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine is C/N=C(\NCCOc1c(Cl)cc(Cl)cc1Cl)NCc1nnc2n1CCC2.
What is the InChIKey of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine?
The InChIKey is ZXKDVNGXQFDRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl3N6O/c1-20-16(22-9-14-24-23-13-3-2-5-25(13)14)21-4-6-26-15-11(18)7-10(17)8-12(15)19/h7-8H,2-6,9H2,1H3,(H2,20,21,22).
What are the key properties of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine?
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine has a molecular weight of 417.73 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine is sourced from PubChem (CID 109464322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).