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

C16H21F3N6 — CID 111295505

IUPAC1-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
SMILESCCN/C(=N\Cc1nncn1C)NCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H21F3N6/c1-3-20-15(22-10-14-24-23-11-25(14)2)21-9-8-12-4-6-13(7-5-12)16(17,18)19/h4-7,11H,3,8-10H2,1-2H3,(H2,20,21,22)
InChIKeyBFHQVPHZDLGJQI-UHFFFAOYSA-N
MW354.38 g/mol
LogP2.13
Rot. Bonds6

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

1-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine (PubChem CID 111295505) has the molecular formula C16H21F3N6 and a molecular weight of 354.38 g/mol. Its IUPAC name is 1-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
PubChem CID111295505
Molecular FormulaC16H21F3N6
Molecular Weight354.38 g/mol
Exact Mass354.18
IUPAC Name1-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
SMILESCCN/C(=N\Cc1nncn1C)NCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H21F3N6/c1-3-20-15(22-10-14-24-23-11-25(14)2)21-9-8-12-4-6-13(7-5-12)16(17,18)19/h4-7,11H,3,8-10H2,1-2H3,(H2,20,21,22)
InChIKeyBFHQVPHZDLGJQI-UHFFFAOYSA-N
XLogP2.13
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 52.13
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

1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295513
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111395403
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111648726
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111245935
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111379835
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111245934
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111361811
1-ethyl-3-[2-(4-ethylphenyl)-2-methylpropyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 109465037
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295552
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111883164
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111196589
1-ethyl-3-(2-phenylethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111135477

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine (CID 111295505) is 1-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine is CCN/C(=N\Cc1nncn1C)NCCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The InChIKey is BFHQVPHZDLGJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N6/c1-3-20-15(22-10-14-24-23-11-25(14)2)21-9-8-12-4-6-13(7-5-12)16(17,18)19/h4-7,11H,3,8-10H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
1-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine has a molecular weight of 354.38 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine is sourced from PubChem (CID 111295505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).