2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine

C22H32N8O — CID 111864658

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
SMILESCCOCCCN/C(=N\Cc1nnc(C)n1C)NCCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C22H32N8O/c1-4-31-16-6-12-23-22(25-17-21-28-27-18(2)29(21)3)24-14-11-19-7-9-20(10-8-19)30-15-5-13-26-30/h5,7-10,13,15H,4,6,11-12,14,16-17H2,1-3H3,(H2,23,24,25)
InChIKeyNHVBPDNWEPAUGP-UHFFFAOYSA-N
MW424.55 g/mol
LogP2.01
Rot. Bonds11

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine (PubChem CID 111864658) has the molecular formula C22H32N8O and a molecular weight of 424.55 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
PubChem CID111864658
Molecular FormulaC22H32N8O
Molecular Weight424.55 g/mol
Exact Mass424.27
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
SMILESCCOCCCN/C(=N\Cc1nnc(C)n1C)NCCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C22H32N8O/c1-4-31-16-6-12-23-22(25-17-21-28-27-18(2)29(21)3)24-14-11-19-7-9-20(10-8-19)30-15-5-13-26-30/h5,7-10,13,15H,4,6,11-12,14,16-17H2,1-3H3,(H2,23,24,25)
InChIKeyNHVBPDNWEPAUGP-UHFFFAOYSA-N
XLogP2.01
TPSA94.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 52.01
H-Bond Donors ≤ 52
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-(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-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111864046
1-(3-ethoxypropyl)-3-ethyl-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111224008
2-(3-ethoxypropyl)-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111223168
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-[2-(2-fluorophenyl)ethyl]guanidine
CID 111361911
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3,3-diphenylpropyl)-3-(3-ethoxypropyl)guanidine;hydroiodide
CID 111233668
1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 110925785
1-[2-(4-chlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 111769458
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-(3-methylsulfanylpropyl)guanidine
CID 111769723
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111244140
2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111863685

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine (CID 111864658) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine is CCOCCCN/C(=N\Cc1nnc(C)n1C)NCCc1ccc(-n2cccn2)cc1.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
The InChIKey is NHVBPDNWEPAUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N8O/c1-4-31-16-6-12-23-22(25-17-21-28-27-18(2)29(21)3)24-14-11-19-7-9-20(10-8-19)30-15-5-13-26-30/h5,7-10,13,15H,4,6,11-12,14,16-17H2,1-3H3,(H2,23,24,25).
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine has a molecular weight of 424.55 g/mol, XLogP of 2.01, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine is sourced from PubChem (CID 111864658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).