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

C19H24ClIN6O2S — CID 111701844

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

1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide (PubChem CID 111701844) has the molecular formula C19H24ClIN6O2S and a molecular weight of 562.87 g/mol. Its IUPAC name is 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111701844
• Molecular Formula: C19H24ClIN6O2S
• Molecular Weight: 562.87 g/mol
• Exact Mass: 562.04
• IUPAC Name: 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1nc(-c2ccc(OC)cc2)n[nH]1)NCC(O)c1ccc(Cl)s1.I
• InChI: InChI=1S/C19H23ClN6O2S.HI/c1-3-21-19(22-10-14(27)15-8-9-16(20)29-15)23-11-17-24-18(26-25-17)12-4-6-13(28-2)7-5-12;/h4-9,14,27H,3,10-11H2,1-2H3,(H2,21,22,23)(H,24,25,26);1H
• InChIKey: ZFLCINMSQMFJAB-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 107.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.87
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 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) is 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1nc(-c2ccc(OC)cc2)n[nH]1)NCC(O)c1ccc(Cl)s1.I.

What is the InChIKey of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide?

The InChIKey is ZFLCINMSQMFJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN6O2S.HI/c1-3-21-19(22-10-14(27)15-8-9-16(20)29-15)23-11-17-24-18(26-25-17)12-4-6-13(28-2)7-5-12;/h4-9,14,27H,3,10-11H2,1-2H3,(H2,21,22,23)(H,24,25,26);1H.

What are the key properties of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide?

1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide has a molecular weight of 562.87 g/mol, XLogP of 3.60, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111701844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).