1-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide

C19H25IN6OS — CID 111351501

IUPAC1-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc(-c2ccc(OC)cc2)n[nH]1)NCCc1cccs1.I
InChIInChI=1S/C19H24N6OS.HI/c1-3-20-19(21-11-10-16-5-4-12-27-16)22-13-17-23-18(25-24-17)14-6-8-15(26-2)9-7-14;/h4-9,12H,3,10-11,13H2,1-2H3,(H2,20,21,22)(H,23,24,25);1H
InChIKeyAILMMKZECHYOKY-UHFFFAOYSA-N
MW512.42 g/mol
LogP3.46
Rot. Bonds8

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

1-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111351501) has the molecular formula C19H25IN6OS and a molecular weight of 512.42 g/mol. Its IUPAC name is 1-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111351501
Molecular FormulaC19H25IN6OS
Molecular Weight512.42 g/mol
Exact Mass512.09
IUPAC Name1-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc(-c2ccc(OC)cc2)n[nH]1)NCCc1cccs1.I
InChIInChI=1S/C19H24N6OS.HI/c1-3-20-19(21-11-10-16-5-4-12-27-16)22-13-17-23-18(25-24-17)14-6-8-15(26-2)9-7-14;/h4-9,12H,3,10-11,13H2,1-2H3,(H2,20,21,22)(H,23,24,25);1H
InChIKeyAILMMKZECHYOKY-UHFFFAOYSA-N
XLogP3.46
TPSA87.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.42
LogP ≤ 53.46
H-Bond Donors ≤ 53
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

1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide
CID 111170964
1-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199163
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide
CID 111531794
1-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(3-methoxypropyl)guanidine
CID 110976243
1-cyclopropyl-3-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide
CID 110989220
1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259932
1-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111235838
1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111762031
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide
CID 111701844
1-ethyl-3-[2-(3-methoxyphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258968
1-ethyl-2-[(2-ethylphenyl)methyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine
CID 111635320
1-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111674757

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111351501) is 1-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is CCN/C(=N\Cc1nc(-c2ccc(OC)cc2)n[nH]1)NCCc1cccs1.I.
What is the InChIKey of 1-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is AILMMKZECHYOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6OS.HI/c1-3-20-19(21-11-10-16-5-4-12-27-16)22-13-17-23-18(25-24-17)14-6-8-15(26-2)9-7-14;/h4-9,12H,3,10-11,13H2,1-2H3,(H2,20,21,22)(H,23,24,25);1H.
What are the key properties of 1-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
1-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 512.42 g/mol, XLogP of 3.46, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111351501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).