3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide

C18H24IN7OS — CID 109423429

IUPAC3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1nc(-c2ccc(OC)cc2)n[nH]1)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C18H23N7OS.HI/c1-12-21-14(11-27-12)10-25(3)18(19-2)20-9-16-22-17(24-23-16)13-5-7-15(26-4)8-6-13;/h5-8,11H,9-10H2,1-4H3,(H,19,20)(H,22,23,24);1H
InChIKeyYFJPFOKFUIDABZ-UHFFFAOYSA-N
MW513.41 g/mol
LogP3.07
Rot. Bonds6

About 3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide

3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 109423429) has the molecular formula C18H24IN7OS and a molecular weight of 513.41 g/mol. Its IUPAC name is 3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID109423429
Molecular FormulaC18H24IN7OS
Molecular Weight513.41 g/mol
Exact Mass513.08
IUPAC Name3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1nc(-c2ccc(OC)cc2)n[nH]1)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C18H23N7OS.HI/c1-12-21-14(11-27-12)10-25(3)18(19-2)20-9-16-22-17(24-23-16)13-5-7-15(26-4)8-6-13;/h5-8,11H,9-10H2,1-4H3,(H,19,20)(H,22,23,24);1H
InChIKeyYFJPFOKFUIDABZ-UHFFFAOYSA-N
XLogP3.07
TPSA91.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.41
LogP ≤ 53.07
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'}

Analyze 3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 109456039
3-[(6-methoxynaphthalen-2-yl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109423968
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 109423419
3-[3-(4-methoxyphenoxy)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424644
3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109422975
3-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423929
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 109421515
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 109420925
1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259932
3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109420864
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 109424051
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109423416

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (CID 109423429) is 3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(/NCc1nc(-c2ccc(OC)cc2)n[nH]1)N(C)Cc1csc(C)n1.I.
What is the InChIKey of 3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is YFJPFOKFUIDABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7OS.HI/c1-12-21-14(11-27-12)10-25(3)18(19-2)20-9-16-22-17(24-23-16)13-5-7-15(26-4)8-6-13;/h5-8,11H,9-10H2,1-4H3,(H,19,20)(H,22,23,24);1H.
What are the key properties of 3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 513.41 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109423429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).