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

C17H27IN6S — CID 111703050

IUPAC2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1nnc2n1CCCCC2)NCC(C)c1ccsc1.I
InChIInChI=1S/C17H26N6S.HI/c1-13(14-7-9-24-12-14)10-19-17(18-2)20-11-16-22-21-15-6-4-3-5-8-23(15)16;/h7,9,12-13H,3-6,8,10-11H2,1-2H3,(H2,18,19,20);1H
InChIKeyHDHPBOKODSPTSU-UHFFFAOYSA-N
MW474.42 g/mol
LogP3.15
Rot. Bonds5

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

2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide (PubChem CID 111703050) has the molecular formula C17H27IN6S and a molecular weight of 474.42 g/mol. Its IUPAC name is 2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
PubChem CID111703050
Molecular FormulaC17H27IN6S
Molecular Weight474.42 g/mol
Exact Mass474.11
IUPAC Name2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1nnc2n1CCCCC2)NCC(C)c1ccsc1.I
InChIInChI=1S/C17H26N6S.HI/c1-13(14-7-9-24-12-14)10-19-17(18-2)20-11-16-22-21-15-6-4-3-5-8-23(15)16;/h7,9,12-13H,3-6,8,10-11H2,1-2H3,(H2,18,19,20);1H
InChIKeyHDHPBOKODSPTSU-UHFFFAOYSA-N
XLogP3.15
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.42
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methyl-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-(2-thiophen-3-ylpropyl)guanidine
CID 111703644
2-methyl-1-(2-methylpropyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 111180132
2-methyl-1-(2-methylpropyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111179008
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111659019
2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258444
2-methyl-1-[2-(4-methylphenyl)propyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
CID 111622443
2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 119149586
2-methyl-1-propyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 111226565
1-(2,3-diphenylpropyl)-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 109389587
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-(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
2-methyl-1-(2-pyrrolidin-1-ylbutyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704293

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide (CID 111703050) is 2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide is C/N=C(/NCc1nnc2n1CCCCC2)NCC(C)c1ccsc1.I.
What is the InChIKey of 2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The InChIKey is HDHPBOKODSPTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6S.HI/c1-13(14-7-9-24-12-14)10-19-17(18-2)20-11-16-22-21-15-6-4-3-5-8-23(15)16;/h7,9,12-13H,3-6,8,10-11H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide has a molecular weight of 474.42 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111703050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).