1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine

C21H31F3N6 — CID 111711749

IUPAC1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
SMILESCCCCN/C(=N\Cc1nnc(C)n1C)NCCC(C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H31F3N6/c1-5-6-11-25-20(27-14-19-29-28-16(3)30(19)4)26-12-10-15(2)17-8-7-9-18(13-17)21(22,23)24/h7-9,13,15H,5-6,10-12,14H2,1-4H3,(H2,25,26,27)
InChIKeyKWWCEBXYABSTQH-UHFFFAOYSA-N
MW424.52 g/mol
LogP4.17
Rot. Bonds9

About 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine

1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine (PubChem CID 111711749) has the molecular formula C21H31F3N6 and a molecular weight of 424.52 g/mol. Its IUPAC name is 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine.

Molecular Properties

Compound Name1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
PubChem CID111711749
Molecular FormulaC21H31F3N6
Molecular Weight424.52 g/mol
Exact Mass424.26
IUPAC Name1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
SMILESCCCCN/C(=N\Cc1nnc(C)n1C)NCCC(C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H31F3N6/c1-5-6-11-25-20(27-14-19-29-28-16(3)30(19)4)26-12-10-15(2)17-8-7-9-18(13-17)21(22,23)24/h7-9,13,15H,5-6,10-12,14H2,1-4H3,(H2,25,26,27)
InChIKeyKWWCEBXYABSTQH-UHFFFAOYSA-N
XLogP4.17
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-prop-2-enyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide
CID 111711836
1-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
CID 111711631
1-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
CID 111711621
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(7-methyloctyl)guanidine
CID 111204896
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methylsulfanylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111770125
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268271
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine
CID 111679638
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3,3-diphenylpropyl)-3-(3-ethoxypropyl)guanidine;hydroiodide
CID 111233668
1-butyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(3-methylphenyl)methyl]guanidine
CID 111900313
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-heptan-2-ylguanidine;hydroiodide
CID 111195949
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(2-fluorophenoxy)propyl]guanidine
CID 111684562
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111659493

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine?
The IUPAC name of 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine (CID 111711749) is 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine.
What is the SMILES notation for 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine?
The canonical SMILES for 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine is CCCCN/C(=N\Cc1nnc(C)n1C)NCCC(C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine?
The InChIKey is KWWCEBXYABSTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3N6/c1-5-6-11-25-20(27-14-19-29-28-16(3)30(19)4)26-12-10-15(2)17-8-7-9-18(13-17)21(22,23)24/h7-9,13,15H,5-6,10-12,14H2,1-4H3,(H2,25,26,27).
What are the key properties of 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine?
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine has a molecular weight of 424.52 g/mol, XLogP of 4.17, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine is sourced from PubChem (CID 111711749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).