2-methyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine

C20H27F3N6 — CID 111421147

IUPAC2-methyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCCCc1nnc2n1CCCCC2)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H27F3N6/c1-24-19(26-14-15-8-10-16(11-9-15)20(21,22)23)25-12-5-7-18-28-27-17-6-3-2-4-13-29(17)18/h8-11H,2-7,12-14H2,1H3,(H2,24,25,26)
InChIKeyLJEZINIQQTYUGL-UHFFFAOYSA-N
MW408.47 g/mol
LogP3.32
Rot. Bonds6

About 2-methyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine

2-methyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 111421147) has the molecular formula C20H27F3N6 and a molecular weight of 408.47 g/mol. Its IUPAC name is 2-methyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID111421147
Molecular FormulaC20H27F3N6
Molecular Weight408.47 g/mol
Exact Mass408.22
IUPAC Name2-methyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCCCc1nnc2n1CCCCC2)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H27F3N6/c1-24-19(26-14-15-8-10-16(11-9-15)20(21,22)23)25-12-5-7-18-28-27-17-6-3-2-4-13-29(17)18/h8-11H,2-7,12-14H2,1H3,(H2,24,25,26)
InChIKeyLJEZINIQQTYUGL-UHFFFAOYSA-N
XLogP3.32
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 53.32
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

1-[2-(4-tert-butylphenyl)ethyl]-2-methyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
CID 111892047
1-butyl-2-methyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
CID 111150906
1,2-dimethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
CID 110935154
1-[(4-fluorophenyl)methyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111231949
2-methyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111351190
2-methyl-1-(3-methylbutyl)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
CID 110978148
1-(2-ethyl-2-phenylbutyl)-2-methyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
CID 111694474
2-methyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688997
1-(cyclopropylmethyl)-2-methyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
CID 111868207
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
CID 111215190
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
CID 111607782
2-methyl-1-(2-pyridin-2-ylethyl)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
CID 111194496

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine (CID 111421147) is 2-methyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine is C/N=C(/NCCCc1nnc2n1CCCCC2)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-methyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is LJEZINIQQTYUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N6/c1-24-19(26-14-15-8-10-16(11-9-15)20(21,22)23)25-12-5-7-18-28-27-17-6-3-2-4-13-29(17)18/h8-11H,2-7,12-14H2,1H3,(H2,24,25,26).
What are the key properties of 2-methyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
2-methyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 408.47 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111421147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).