1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine

C17H27ClN6O2S — CID 111702354

IUPAC1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine
SMILESCCOCCCN/C(=N\Cc1nnc(C)n1C)NCC(O)c1ccc(Cl)s1
InChIInChI=1S/C17H27ClN6O2S/c1-4-26-9-5-8-19-17(21-11-16-23-22-12(2)24(16)3)20-10-13(25)14-6-7-15(18)27-14/h6-7,13,25H,4-5,8-11H2,1-3H3,(H2,19,20,21)
InChIKeyQJTBJNJQWJERNQ-UHFFFAOYSA-N
MW414.96 g/mol
LogP2.03
Rot. Bonds10

About 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine

1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine (PubChem CID 111702354) has the molecular formula C17H27ClN6O2S and a molecular weight of 414.96 g/mol. Its IUPAC name is 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine.

Molecular Properties

Compound Name1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine
PubChem CID111702354
Molecular FormulaC17H27ClN6O2S
Molecular Weight414.96 g/mol
Exact Mass414.16
IUPAC Name1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine
SMILESCCOCCCN/C(=N\Cc1nnc(C)n1C)NCC(O)c1ccc(Cl)s1
InChIInChI=1S/C17H27ClN6O2S/c1-4-26-9-5-8-19-17(21-11-16-23-22-12(2)24(16)3)20-10-13(25)14-6-7-15(18)27-14/h6-7,13,25H,4-5,8-11H2,1-3H3,(H2,19,20,21)
InChIKeyQJTBJNJQWJERNQ-UHFFFAOYSA-N
XLogP2.03
TPSA96.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.96
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111702076
1-[2-(4-chlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide
CID 111196531
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3,3-diphenylpropyl)-3-(3-ethoxypropyl)guanidine;hydroiodide
CID 111233668
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide
CID 111549561
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-(3-methylsulfanylpropyl)guanidine
CID 111769723
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[2-(3-methylphenoxy)propyl]guanidine
CID 111685860
1-tert-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine
CID 110965550
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344650
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111894130
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403168
1-[1-(2-chlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide
CID 111319457
1-(3-cyclohexyloxypropyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide
CID 111397413

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine?
The IUPAC name of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine (CID 111702354) is 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine.
What is the SMILES notation for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine?
The canonical SMILES for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine is CCOCCCN/C(=N\Cc1nnc(C)n1C)NCC(O)c1ccc(Cl)s1.
What is the InChIKey of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine?
The InChIKey is QJTBJNJQWJERNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN6O2S/c1-4-26-9-5-8-19-17(21-11-16-23-22-12(2)24(16)3)20-10-13(25)14-6-7-15(18)27-14/h6-7,13,25H,4-5,8-11H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine?
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine has a molecular weight of 414.96 g/mol, XLogP of 2.03, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine is sourced from PubChem (CID 111702354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).