2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]guanidine

C22H25F3N6 — CID 111013809

IUPAC2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]guanidine
SMILESC/N=C(/NCc1nnc2ccccn12)NCC1(c2cccc(C(F)(F)F)c2)CCCC1
InChIInChI=1S/C22H25F3N6/c1-26-20(27-14-19-30-29-18-9-2-5-12-31(18)19)28-15-21(10-3-4-11-21)16-7-6-8-17(13-16)22(23,24)25/h2,5-9,12-13H,3-4,10-11,14-15H2,1H3,(H2,26,27,28)
InChIKeyDHVBSZFNKJMYRO-UHFFFAOYSA-N
MW430.48 g/mol
LogP3.93
Rot. Bonds5

About 2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]guanidine

2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]guanidine (PubChem CID 111013809) has the molecular formula C22H25F3N6 and a molecular weight of 430.48 g/mol. Its IUPAC name is 2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]guanidine
PubChem CID111013809
Molecular FormulaC22H25F3N6
Molecular Weight430.48 g/mol
Exact Mass430.21
IUPAC Name2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]guanidine
SMILESC/N=C(/NCc1nnc2ccccn12)NCC1(c2cccc(C(F)(F)F)c2)CCCC1
InChIInChI=1S/C22H25F3N6/c1-26-20(27-14-19-30-29-18-9-2-5-12-31(18)19)28-15-21(10-3-4-11-21)16-7-6-8-17(13-16)22(23,24)25/h2,5-9,12-13H,3-4,10-11,14-15H2,1H3,(H2,26,27,28)
InChIKeyDHVBSZFNKJMYRO-UHFFFAOYSA-N
XLogP3.93
TPSA66.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 53.93
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-methyl-1-[(1-phenylcyclopropyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111016245
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine
CID 111687382
2-methyl-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111764697
2-methyl-1-prop-2-enyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine
CID 111495066
2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide
CID 111687257
1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 119149730
N,N-dimethyl-1-[[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide;hydroiodide
CID 111569926
2-methyl-1-prop-2-enyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide
CID 111495065
1-benzyl-2-methyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide
CID 110952419
2-methyl-1-[(1-phenylsulfanylcyclopropyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111557606
1-ethyl-3-[(1-phenylcyclopentyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111016231
1-benzyl-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 110954264

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]guanidine (CID 111013809) is 2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]guanidine is C/N=C(/NCc1nnc2ccccn12)NCC1(c2cccc(C(F)(F)F)c2)CCCC1.
What is the InChIKey of 2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]guanidine?
The InChIKey is DHVBSZFNKJMYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N6/c1-26-20(27-14-19-30-29-18-9-2-5-12-31(18)19)28-15-21(10-3-4-11-21)16-7-6-8-17(13-16)22(23,24)25/h2,5-9,12-13H,3-4,10-11,14-15H2,1H3,(H2,26,27,28).
What are the key properties of 2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]guanidine?
2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]guanidine has a molecular weight of 430.48 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]guanidine is sourced from PubChem (CID 111013809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).