1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-(pyridin-2-ylmethyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide

C16H20IN7S — CID 75369595

IUPAC1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-(pyridin-2-ylmethyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESCn1cnnc1CN/C(=N/Cc1ccccn1)NCc1cccs1.I
InChIInChI=1S/C16H19N7S.HI/c1-23-12-21-22-15(23)11-20-16(19-10-14-6-4-8-24-14)18-9-13-5-2-3-7-17-13;/h2-8,12H,9-11H2,1H3,(H2,18,19,20);1H
InChIKeyPDQWQEGBNRYONA-UHFFFAOYSA-N
MW469.36 g/mol
LogP2.33
Rot. Bonds6

About 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-(pyridin-2-ylmethyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide

1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-(pyridin-2-ylmethyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 75369595) has the molecular formula C16H20IN7S and a molecular weight of 469.36 g/mol. Its IUPAC name is 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-(pyridin-2-ylmethyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-(pyridin-2-ylmethyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
PubChem CID75369595
Molecular FormulaC16H20IN7S
Molecular Weight469.36 g/mol
Exact Mass469.05
IUPAC Name1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-(pyridin-2-ylmethyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESCn1cnnc1CN/C(=N/Cc1ccccn1)NCc1cccs1.I
InChIInChI=1S/C16H19N7S.HI/c1-23-12-21-22-15(23)11-20-16(19-10-14-6-4-8-24-14)18-9-13-5-2-3-7-17-13;/h2-8,12H,9-11H2,1H3,(H2,18,19,20);1H
InChIKeyPDQWQEGBNRYONA-UHFFFAOYSA-N
XLogP2.33
TPSA80.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.36
LogP ≤ 52.33
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-ethyl-3-(2-methyl-3-thiophen-2-ylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111673441
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,3-bis(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111260130
2-methyl-1-(2-pyridin-2-ylethyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111191177
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-pyridin-2-ylethyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111349126
1-(pyridin-2-ylmethyl)-3-(thiophen-2-ylmethyl)urea
CID 47125825
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111512271
1-[2-(furan-2-yl)ethyl]-2-(pyridin-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111494052
N,N-dimethyl-2-[[N'-(pyridin-2-ylmethyl)-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide
CID 111493950
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939850
1-ethyl-2-[(4-methylphenyl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111244220
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111555924
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-phenoxyethyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111005412

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-(pyridin-2-ylmethyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-(pyridin-2-ylmethyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (CID 75369595) is 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-(pyridin-2-ylmethyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-(pyridin-2-ylmethyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-(pyridin-2-ylmethyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is Cn1cnnc1CN/C(=N/Cc1ccccn1)NCc1cccs1.I.
What is the InChIKey of 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-(pyridin-2-ylmethyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is PDQWQEGBNRYONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7S.HI/c1-23-12-21-22-15(23)11-20-16(19-10-14-6-4-8-24-14)18-9-13-5-2-3-7-17-13;/h2-8,12H,9-11H2,1H3,(H2,18,19,20);1H.
What are the key properties of 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-(pyridin-2-ylmethyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-(pyridin-2-ylmethyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 469.36 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-(pyridin-2-ylmethyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 75369595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).