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

C15H22N6 — CID 111822170

IUPAC1-(3-ethylphenyl)-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
SMILESCCc1cccc(N/C(N)=N/CCn2cnnc2CC)c1
InChIInChI=1S/C15H22N6/c1-3-12-6-5-7-13(10-12)19-15(16)17-8-9-21-11-18-20-14(21)4-2/h5-7,10-11H,3-4,8-9H2,1-2H3,(H3,16,17,19)
InChIKeyPHTBIUISJADXLE-UHFFFAOYSA-N
MW286.38 g/mol
LogP1.83
Rot. Bonds6

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

1-(3-ethylphenyl)-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine (PubChem CID 111822170) has the molecular formula C15H22N6 and a molecular weight of 286.38 g/mol. Its IUPAC name is 1-(3-ethylphenyl)-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-(3-ethylphenyl)-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
PubChem CID111822170
Molecular FormulaC15H22N6
Molecular Weight286.38 g/mol
Exact Mass286.19
IUPAC Name1-(3-ethylphenyl)-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
SMILESCCc1cccc(N/C(N)=N/CCn2cnnc2CC)c1
InChIInChI=1S/C15H22N6/c1-3-12-6-5-7-13(10-12)19-15(16)17-8-9-21-11-18-20-14(21)4-2/h5-7,10-11H,3-4,8-9H2,1-2H3,(H3,16,17,19)
InChIKeyPHTBIUISJADXLE-UHFFFAOYSA-N
XLogP1.83
TPSA81.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-(2-methoxyphenyl)guanidine
CID 111822220
2-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-1-(3-ethylphenyl)guanidine
CID 111752612
1-(3-ethylphenyl)-2-[2-(3-fluorophenyl)ethyl]guanidine
CID 111035398
1-(3-ethylphenyl)-2-(3-methoxypropyl)guanidine
CID 111023612
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111055512
N-[3-[[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111701223
2-butyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111701393
N-[2-[[amino-(3-ethylanilino)methylidene]amino]ethyl]-2,2-dimethylpropanamide
CID 111094994
2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(3-ethylphenyl)guanidine
CID 111817462
2-[(1-benzylimidazol-2-yl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111817135
1-(3-ethylphenyl)-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111045961
1-(3-ethylphenyl)-2-[2-(2-methoxyethoxy)ethyl]guanidine
CID 111069292

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylphenyl)-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine?
The IUPAC name of 1-(3-ethylphenyl)-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine (CID 111822170) is 1-(3-ethylphenyl)-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 1-(3-ethylphenyl)-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine?
The canonical SMILES for 1-(3-ethylphenyl)-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine is CCc1cccc(N/C(N)=N/CCn2cnnc2CC)c1.
What is the InChIKey of 1-(3-ethylphenyl)-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine?
The InChIKey is PHTBIUISJADXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6/c1-3-12-6-5-7-13(10-12)19-15(16)17-8-9-21-11-18-20-14(21)4-2/h5-7,10-11H,3-4,8-9H2,1-2H3,(H3,16,17,19).
What are the key properties of 1-(3-ethylphenyl)-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine?
1-(3-ethylphenyl)-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine has a molecular weight of 286.38 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylphenyl)-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111822170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).