2-methyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C15H26F3IN6 — CID 109472676

IUPAC2-methyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCc1nnc2n1CCCCC2)NCCC(F)(F)F.I
InChIInChI=1S/C15H25F3N6.HI/c1-19-14(21-10-8-15(16,17)18)20-9-5-7-13-23-22-12-6-3-2-4-11-24(12)13;/h2-11H2,1H3,(H2,19,20,21);1H
InChIKeyGMISFOGGTWOHQN-UHFFFAOYSA-N
MW474.31 g/mol
LogP2.67
Rot. Bonds6

About 2-methyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

2-methyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109472676) has the molecular formula C15H26F3IN6 and a molecular weight of 474.31 g/mol. Its IUPAC name is 2-methyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109472676
Molecular FormulaC15H26F3IN6
Molecular Weight474.31 g/mol
Exact Mass474.12
IUPAC Name2-methyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCc1nnc2n1CCCCC2)NCCC(F)(F)F.I
InChIInChI=1S/C15H25F3N6.HI/c1-19-14(21-10-8-15(16,17)18)20-9-5-7-13-23-22-12-6-3-2-4-11-24(12)13;/h2-11H2,1H3,(H2,19,20,21);1H
InChIKeyGMISFOGGTWOHQN-UHFFFAOYSA-N
XLogP2.67
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.31
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109472676) is 2-methyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is C/N=C(/NCCCc1nnc2n1CCCCC2)NCCC(F)(F)F.I.
What is the InChIKey of 2-methyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is GMISFOGGTWOHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F3N6.HI/c1-19-14(21-10-8-15(16,17)18)20-9-5-7-13-23-22-12-6-3-2-4-11-24(12)13;/h2-11H2,1H3,(H2,19,20,21);1H.
What are the key properties of 2-methyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
2-methyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 474.31 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109472676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).