1-ethyl-3-[(4-methylphenyl)methyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine

C20H24N6 — CID 111794487

IUPAC1-ethyl-3-[(4-methylphenyl)methyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(-c2ncn[nH]2)c1)NCc1ccc(C)cc1
InChIInChI=1S/C20H24N6/c1-3-21-20(22-12-16-9-7-15(2)8-10-16)23-13-17-5-4-6-18(11-17)19-24-14-25-26-19/h4-11,14H,3,12-13H2,1-2H3,(H2,21,22,23)(H,24,25,26)
InChIKeyNRKCQTHJDJERLE-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.04
Rot. Bonds6

About 1-ethyl-3-[(4-methylphenyl)methyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine

1-ethyl-3-[(4-methylphenyl)methyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine (PubChem CID 111794487) has the molecular formula C20H24N6 and a molecular weight of 348.45 g/mol. Its IUPAC name is 1-ethyl-3-[(4-methylphenyl)methyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(4-methylphenyl)methyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
PubChem CID111794487
Molecular FormulaC20H24N6
Molecular Weight348.45 g/mol
Exact Mass348.21
IUPAC Name1-ethyl-3-[(4-methylphenyl)methyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(-c2ncn[nH]2)c1)NCc1ccc(C)cc1
InChIInChI=1S/C20H24N6/c1-3-21-20(22-12-16-9-7-15(2)8-10-16)23-13-17-5-4-6-18(11-17)19-24-14-25-26-19/h4-11,14H,3,12-13H2,1-2H3,(H2,21,22,23)(H,24,25,26)
InChIKeyNRKCQTHJDJERLE-UHFFFAOYSA-N
XLogP3.04
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-ethyl-3-(pyridin-2-ylmethyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111790346
1-ethyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111797195
1-ethyl-3-(3-methylbutyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111790638
1-ethyl-3-(3-methylbutyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111790637
1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111981277
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111794585
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111797609
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111794531
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111796548
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111797072
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(4-methylphenyl)methyl]guanidine
CID 111243495
2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-[(4-methylphenyl)methyl]guanidine
CID 111243677

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(4-methylphenyl)methyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[(4-methylphenyl)methyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine (CID 111794487) is 1-ethyl-3-[(4-methylphenyl)methyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[(4-methylphenyl)methyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[(4-methylphenyl)methyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(-c2ncn[nH]2)c1)NCc1ccc(C)cc1.
What is the InChIKey of 1-ethyl-3-[(4-methylphenyl)methyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine?
The InChIKey is NRKCQTHJDJERLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6/c1-3-21-20(22-12-16-9-7-15(2)8-10-16)23-13-17-5-4-6-18(11-17)19-24-14-25-26-19/h4-11,14H,3,12-13H2,1-2H3,(H2,21,22,23)(H,24,25,26).
What are the key properties of 1-ethyl-3-[(4-methylphenyl)methyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine?
1-ethyl-3-[(4-methylphenyl)methyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine has a molecular weight of 348.45 g/mol, XLogP of 3.04, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(4-methylphenyl)methyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 111794487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).