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

C20H20F4N6 — CID 111889471

IUPAC1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(-n2cncn2)cc1)NCc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C20H20F4N6/c1-2-26-19(28-11-15-5-6-16(21)9-18(15)20(22,23)24)27-10-14-3-7-17(8-4-14)30-13-25-12-29-30/h3-9,12-13H,2,10-11H2,1H3,(H2,26,27,28)
InChIKeyYCKHLQPANVVMKD-UHFFFAOYSA-N
MW420.41 g/mol
LogP3.68
Rot. Bonds6

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

1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine (PubChem CID 111889471) has the molecular formula C20H20F4N6 and a molecular weight of 420.41 g/mol. Its IUPAC name is 1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
PubChem CID111889471
Molecular FormulaC20H20F4N6
Molecular Weight420.41 g/mol
Exact Mass420.17
IUPAC Name1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(-n2cncn2)cc1)NCc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C20H20F4N6/c1-2-26-19(28-11-15-5-6-16(21)9-18(15)20(22,23)24)27-10-14-3-7-17(8-4-14)30-13-25-12-29-30/h3-9,12-13H,2,10-11H2,1H3,(H2,26,27,28)
InChIKeyYCKHLQPANVVMKD-UHFFFAOYSA-N
XLogP3.68
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 53.68
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111181513
methyl N-[4-[[[ethylamino-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 111890250
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 111889781
1-ethyl-3-(thiophen-2-ylmethyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111258921
1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111681720
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111201838
1-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111950827
1-ethyl-3-(2-methoxyethyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 110939890
1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111889300
1-ethyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376764
1-(cyclopropylmethyl)-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111867951
1-ethyl-3-(2-methoxyethyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 110939889

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine (CID 111889471) is 1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(-n2cncn2)cc1)NCc1ccc(F)cc1C(F)(F)F.
What is the InChIKey of 1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
The InChIKey is YCKHLQPANVVMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N6/c1-2-26-19(28-11-15-5-6-16(21)9-18(15)20(22,23)24)27-10-14-3-7-17(8-4-14)30-13-25-12-29-30/h3-9,12-13H,2,10-11H2,1H3,(H2,26,27,28).
What are the key properties of 1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine has a molecular weight of 420.41 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 111889471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).