2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(4-methoxyphenyl)guanidine

C13H18N6O — CID 111065892

IUPAC2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(4-methoxyphenyl)guanidine
SMILESCCn1cnnc1C/N=C(\N)Nc1ccc(OC)cc1
InChIInChI=1S/C13H18N6O/c1-3-19-9-16-18-12(19)8-15-13(14)17-10-4-6-11(20-2)7-5-10/h4-7,9H,3,8H2,1-2H3,(H3,14,15,17)
InChIKeyWXQBEQHCACIYGH-UHFFFAOYSA-N
MW274.33 g/mol
LogP1.23
Rot. Bonds5

About 2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(4-methoxyphenyl)guanidine

2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(4-methoxyphenyl)guanidine (PubChem CID 111065892) has the molecular formula C13H18N6O and a molecular weight of 274.33 g/mol. Its IUPAC name is 2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(4-methoxyphenyl)guanidine.

Molecular Properties

Compound Name2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(4-methoxyphenyl)guanidine
PubChem CID111065892
Molecular FormulaC13H18N6O
Molecular Weight274.33 g/mol
Exact Mass274.15
IUPAC Name2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(4-methoxyphenyl)guanidine
SMILESCCn1cnnc1C/N=C(\N)Nc1ccc(OC)cc1
InChIInChI=1S/C13H18N6O/c1-3-19-9-16-18-12(19)8-15-13(14)17-10-4-6-11(20-2)7-5-10/h4-7,9H,3,8H2,1-2H3,(H3,14,15,17)
InChIKeyWXQBEQHCACIYGH-UHFFFAOYSA-N
XLogP1.23
TPSA90.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethylphenyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111065910
1-(2,3-dihydro-1H-inden-5-yl)-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111065936
1-(2,3-dihydro-1H-inden-5-yl)-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111065935
2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-hydroxyguanidine
CID 106304216
1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 56956540
2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-propylguanidine
CID 71866593
2-benzyl-1-(4-methoxyphenyl)guanidine
CID 100672982
1-(4-methoxyphenyl)-2-[(2-methylphenyl)methyl]guanidine
CID 111031398
N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]propanimidamide
CID 106304244
2-[[3-[[[amino-(4-methoxyanilino)methylidene]amino]methyl]phenyl]methyl]-1-(4-methoxyphenyl)guanidine
CID 110062228
2-[(4-bromophenyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111753557
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(4-methoxyphenyl)guanidine
CID 111034023

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(4-methoxyphenyl)guanidine?
The IUPAC name of 2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(4-methoxyphenyl)guanidine (CID 111065892) is 2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(4-methoxyphenyl)guanidine.
What is the SMILES notation for 2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(4-methoxyphenyl)guanidine?
The canonical SMILES for 2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(4-methoxyphenyl)guanidine is CCn1cnnc1C/N=C(\N)Nc1ccc(OC)cc1.
What is the InChIKey of 2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(4-methoxyphenyl)guanidine?
The InChIKey is WXQBEQHCACIYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O/c1-3-19-9-16-18-12(19)8-15-13(14)17-10-4-6-11(20-2)7-5-10/h4-7,9H,3,8H2,1-2H3,(H3,14,15,17).
What are the key properties of 2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(4-methoxyphenyl)guanidine?
2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(4-methoxyphenyl)guanidine has a molecular weight of 274.33 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(4-methoxyphenyl)guanidine is sourced from PubChem (CID 111065892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).