1-[2-(furan-2-yl)ethyl]-3-prop-2-enyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

C17H21IN6O — CID 111015646

IUPAC1-[2-(furan-2-yl)ethyl]-3-prop-2-enyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
SMILESC=CCN/C(=N\Cc1nnc2ccccn12)NCCc1ccco1.I
InChIInChI=1S/C17H20N6O.HI/c1-2-9-18-17(19-10-8-14-6-5-12-24-14)20-13-16-22-21-15-7-3-4-11-23(15)16;/h2-7,11-12H,1,8-10,13H2,(H2,18,19,20);1H
InChIKeyBSDISVCNRWZLGH-UHFFFAOYSA-N
MW452.30 g/mol
LogP2.40
Rot. Bonds7

About 1-[2-(furan-2-yl)ethyl]-3-prop-2-enyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

1-[2-(furan-2-yl)ethyl]-3-prop-2-enyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111015646) has the molecular formula C17H21IN6O and a molecular weight of 452.30 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-3-prop-2-enyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-3-prop-2-enyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
PubChem CID111015646
Molecular FormulaC17H21IN6O
Molecular Weight452.30 g/mol
Exact Mass452.08
IUPAC Name1-[2-(furan-2-yl)ethyl]-3-prop-2-enyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
SMILESC=CCN/C(=N\Cc1nnc2ccccn12)NCCc1ccco1.I
InChIInChI=1S/C17H20N6O.HI/c1-2-9-18-17(19-10-8-14-6-5-12-24-14)20-13-16-22-21-15-7-3-4-11-23(15)16;/h2-7,11-12H,1,8-10,13H2,(H2,18,19,20);1H
InChIKeyBSDISVCNRWZLGH-UHFFFAOYSA-N
XLogP2.40
TPSA79.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.30
LogP ≤ 52.40
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-butyl-3-[2-(furan-2-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015650
1-[2-(furan-2-yl)ethyl]-3-[3-(N-methylanilino)propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015666
1-[2-(furan-2-yl)ethyl]-3-(thiophen-2-ylmethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015664
1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111537811
1-(cyclohexylmethyl)-3-[2-(furan-2-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111860205
2-[[N-[2-(furan-2-yl)ethyl]-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111888634
1-[2-(furan-2-yl)ethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111707272
1-ethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015771
2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111548560
2-[(5-ethylthiophen-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111354073
1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-prop-2-enylguanidine;hydroiodide
CID 110982244
2-(3-fluoropropyl)-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 136701224

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-prop-2-enyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-prop-2-enyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (CID 111015646) is 1-[2-(furan-2-yl)ethyl]-3-prop-2-enyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-3-prop-2-enyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-3-prop-2-enyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is C=CCN/C(=N\Cc1nnc2ccccn12)NCCc1ccco1.I.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-3-prop-2-enyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is BSDISVCNRWZLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O.HI/c1-2-9-18-17(19-10-8-14-6-5-12-24-14)20-13-16-22-21-15-7-3-4-11-23(15)16;/h2-7,11-12H,1,8-10,13H2,(H2,18,19,20);1H.
What are the key properties of 1-[2-(furan-2-yl)ethyl]-3-prop-2-enyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
1-[2-(furan-2-yl)ethyl]-3-prop-2-enyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 452.30 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethyl]-3-prop-2-enyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111015646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).