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

C17H24IN7S — CID 111834412

IUPAC1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1nc(C(C)(C)C)cs1)NCc1nnc2ccccn12.I
InChIInChI=1S/C17H23N7S.HI/c1-17(2,3)12-11-25-15(21-12)10-20-16(18-4)19-9-14-23-22-13-7-5-6-8-24(13)14;/h5-8,11H,9-10H2,1-4H3,(H2,18,19,20);1H
InChIKeyDBMXJOIJAISODU-UHFFFAOYSA-N
MW485.40 g/mol
LogP2.97
Rot. Bonds4

About 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

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 (PubChem CID 111834412) has the molecular formula C17H24IN7S and a molecular weight of 485.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
PubChem CID111834412
Molecular FormulaC17H24IN7S
Molecular Weight485.40 g/mol
Exact Mass485.09
IUPAC Name1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1nc(C(C)(C)C)cs1)NCc1nnc2ccccn12.I
InChIInChI=1S/C17H23N7S.HI/c1-17(2,3)12-11-25-15(21-12)10-20-16(18-4)19-9-14-23-22-13-7-5-6-8-24(13)14;/h5-8,11H,9-10H2,1-4H3,(H2,18,19,20);1H
InChIKeyDBMXJOIJAISODU-UHFFFAOYSA-N
XLogP2.97
TPSA79.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.40
LogP ≤ 52.97
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

2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689246
1-[(4-tert-butylphenyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111016521
1-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617043
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111016334
1-(4,4-dimethylpentyl)-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111638021
2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014484
2,2-dimethyl-N-[2-[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]ethyl]propanamide
CID 111015213
1-benzyl-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 110954264
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111592310
1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015484
1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111834894
1-(2,2-diphenylethyl)-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015668

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/N=C(\NCc1nc(C(C)(C)C)cs1)NCc1nnc2ccccn12.I.
What is the InChIKey of 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?
The InChIKey is DBMXJOIJAISODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N7S.HI/c1-17(2,3)12-11-25-15(21-12)10-20-16(18-4)19-9-14-23-22-13-7-5-6-8-24(13)14;/h5-8,11H,9-10H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 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?
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 has a molecular weight of 485.40 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 111834412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).