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

C18H24FIN6 — CID 111791771

IUPAC1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[1-(2-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1nnc2n1CCC2)NCC1(c2ccccc2F)CC1.I
InChIInChI=1S/C18H23FN6.HI/c1-20-17(21-11-16-24-23-15-7-4-10-25(15)16)22-12-18(8-9-18)13-5-2-3-6-14(13)19;/h2-3,5-6H,4,7-12H2,1H3,(H2,20,21,22);1H
InChIKeyAFLKAACOGBCGGA-UHFFFAOYSA-N
MW470.33 g/mol
LogP2.38
Rot. Bonds5

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

1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[1-(2-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111791771) has the molecular formula C18H24FIN6 and a molecular weight of 470.33 g/mol. Its IUPAC name is 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[1-(2-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[1-(2-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111791771
Molecular FormulaC18H24FIN6
Molecular Weight470.33 g/mol
Exact Mass470.11
IUPAC Name1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[1-(2-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1nnc2n1CCC2)NCC1(c2ccccc2F)CC1.I
InChIInChI=1S/C18H23FN6.HI/c1-20-17(21-11-16-24-23-15-7-4-10-25(15)16)22-12-18(8-9-18)13-5-2-3-6-14(13)19;/h2-3,5-6H,4,7-12H2,1H3,(H2,20,21,22);1H
InChIKeyAFLKAACOGBCGGA-UHFFFAOYSA-N
XLogP2.38
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.33
LogP ≤ 52.38
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

1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 111638365
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111640003
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111501856
2-methyl-1-[(1-phenylsulfanylcyclopropyl)methyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 111557155
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 111361416
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide
CID 109469817
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111020356
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111020400
1-[(4-fluorophenyl)methyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111231949
1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111987512
1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-2,3-dimethylguanidine
CID 86777752
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 111853495

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[1-(2-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[1-(2-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide (CID 111791771) is 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[1-(2-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[1-(2-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[1-(2-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCc1nnc2n1CCC2)NCC1(c2ccccc2F)CC1.I.
What is the InChIKey of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[1-(2-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is AFLKAACOGBCGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN6.HI/c1-20-17(21-11-16-24-23-15-7-4-10-25(15)16)22-12-18(8-9-18)13-5-2-3-6-14(13)19;/h2-3,5-6H,4,7-12H2,1H3,(H2,20,21,22);1H.
What are the key properties of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[1-(2-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide?
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[1-(2-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 470.33 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 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)-3-[[1-(2-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111791771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).