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

C21H29IN6S — CID 111514365

IUPAC3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-[(2-methylphenyl)methyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESCCc1nncn1CCN/C(=N\Cc1cccs1)N(C)Cc1ccccc1C.I
InChIInChI=1S/C21H28N6S.HI/c1-4-20-25-24-16-27(20)12-11-22-21(23-14-19-10-7-13-28-19)26(3)15-18-9-6-5-8-17(18)2;/h5-10,13,16H,4,11-12,14-15H2,1-3H3,(H,22,23);1H
InChIKeyPZMOJJMQNWZBOW-UHFFFAOYSA-N
MW524.48 g/mol
LogP4.11
Rot. Bonds8

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

3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-[(2-methylphenyl)methyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111514365) has the molecular formula C21H29IN6S and a molecular weight of 524.48 g/mol. Its IUPAC name is 3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-[(2-methylphenyl)methyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-[(2-methylphenyl)methyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
PubChem CID111514365
Molecular FormulaC21H29IN6S
Molecular Weight524.48 g/mol
Exact Mass524.12
IUPAC Name3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-[(2-methylphenyl)methyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESCCc1nncn1CCN/C(=N\Cc1cccs1)N(C)Cc1ccccc1C.I
InChIInChI=1S/C21H28N6S.HI/c1-4-20-25-24-16-27(20)12-11-22-21(23-14-19-10-7-13-28-19)26(3)15-18-9-6-5-8-17(18)2;/h5-10,13,16H,4,11-12,14-15H2,1-3H3,(H,22,23);1H
InChIKeyPZMOJJMQNWZBOW-UHFFFAOYSA-N
XLogP4.11
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.48
LogP ≤ 54.11
H-Bond Donors ≤ 51
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'}

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Related Compounds

3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111514789
1-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-2-(thiophen-2-ylmethyl)guanidine
CID 111511174
1-[(5-chlorothiophen-2-yl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-2-(thiophen-2-ylmethyl)guanidine
CID 111517159
3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-(2-phenoxyethyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111513991
3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-(2-phenoxyethyl)-2-(thiophen-2-ylmethyl)guanidine
CID 111513992
1,2-dibenzyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine;hydroiodide
CID 111492611
2-benzyl-1-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine
CID 111511146
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111518916
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111514168
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-pyrimidin-2-yl-N'-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111512403
3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[(3-fluorophenyl)methyl]-1-methyl-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111514289
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(4-methylcyclohexyl)-2-(thiophen-2-ylmethyl)guanidine
CID 111513582

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-[(2-methylphenyl)methyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-[(2-methylphenyl)methyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide (CID 111514365) is 3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-[(2-methylphenyl)methyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-[(2-methylphenyl)methyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-[(2-methylphenyl)methyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide is CCc1nncn1CCN/C(=N\Cc1cccs1)N(C)Cc1ccccc1C.I.
What is the InChIKey of 3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-[(2-methylphenyl)methyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is PZMOJJMQNWZBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6S.HI/c1-4-20-25-24-16-27(20)12-11-22-21(23-14-19-10-7-13-28-19)26(3)15-18-9-6-5-8-17(18)2;/h5-10,13,16H,4,11-12,14-15H2,1-3H3,(H,22,23);1H.
What are the key properties of 3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-[(2-methylphenyl)methyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-[(2-methylphenyl)methyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 524.48 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-[(2-methylphenyl)methyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111514365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).