1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

C17H24IN7S — CID 111015334

IUPAC1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1nnc2ccccn12)NCC(c1cccs1)N(C)C.I
InChIInChI=1S/C17H23N7S.HI/c1-18-17(19-11-13(23(2)3)14-7-6-10-25-14)20-12-16-22-21-15-8-4-5-9-24(15)16;/h4-10,13H,11-12H2,1-3H3,(H2,18,19,20);1H
InChIKeyDKRYZLFAIMZUEM-UHFFFAOYSA-N
MW485.40 g/mol
LogP2.38
Rot. Bonds6

About 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111015334) has the molecular formula C17H24IN7S and a molecular weight of 485.40 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
PubChem CID111015334
Molecular FormulaC17H24IN7S
Molecular Weight485.40 g/mol
Exact Mass485.09
IUPAC Name1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1nnc2ccccn12)NCC(c1cccs1)N(C)C.I
InChIInChI=1S/C17H23N7S.HI/c1-18-17(19-11-13(23(2)3)14-7-6-10-25-14)20-12-16-22-21-15-8-4-5-9-24(15)16;/h4-10,13H,11-12H2,1-3H3,(H2,18,19,20);1H
InChIKeyDKRYZLFAIMZUEM-UHFFFAOYSA-N
XLogP2.38
TPSA69.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.40
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-(diethylamino)-2-thiophen-3-ylethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111013662
1-(2,2-diphenylethyl)-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015668
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111011131
1-[2-(diethylamino)propyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111013677
1-benzyl-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 110954264
1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015484
2-methyl-1-[2-(4-methylpiperidin-1-yl)propyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014098
1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111834412
2-methyl-1-[2-(N-methylanilino)ethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111016143
2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014484
2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111323288
1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111016117

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (CID 111015334) is 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is C/N=C(/NCc1nnc2ccccn12)NCC(c1cccs1)N(C)C.I.
What is the InChIKey of 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is DKRYZLFAIMZUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N7S.HI/c1-18-17(19-11-13(23(2)3)14-7-6-10-25-14)20-12-16-22-21-15-8-4-5-9-24(15)16;/h4-10,13H,11-12H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 485.40 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111015334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).