2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine

C15H16F3N7S — CID 111689246

IUPAC2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
SMILESC/N=C(\NCCc1nc(C(F)(F)F)cs1)NCc1nnc2ccccn12
InChIInChI=1S/C15H16F3N7S/c1-19-14(20-6-5-13-22-10(9-26-13)15(16,17)18)21-8-12-24-23-11-4-2-3-7-25(11)12/h2-4,7,9H,5-6,8H2,1H3,(H2,19,20,21)
InChIKeyAXAVYNYRZHHYDP-UHFFFAOYSA-N
MW383.40 g/mol
LogP2.11
Rot. Bonds5

About 2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine

2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine (PubChem CID 111689246) has the molecular formula C15H16F3N7S and a molecular weight of 383.40 g/mol. Its IUPAC name is 2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
PubChem CID111689246
Molecular FormulaC15H16F3N7S
Molecular Weight383.40 g/mol
Exact Mass383.11
IUPAC Name2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
SMILESC/N=C(\NCCc1nc(C(F)(F)F)cs1)NCc1nnc2ccccn12
InChIInChI=1S/C15H16F3N7S/c1-19-14(20-6-5-13-22-10(9-26-13)15(16,17)18)21-8-12-24-23-11-4-2-3-7-25(11)12/h2-4,7,9H,5-6,8H2,1H3,(H2,19,20,21)
InChIKeyAXAVYNYRZHHYDP-UHFFFAOYSA-N
XLogP2.11
TPSA79.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111834412
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111016334
1-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617043
2-methyl-1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109474651
1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689288
2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111980947
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015680
2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689331
2-methyl-1-(2-phenylethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616614
2,2-dimethyl-N-[2-[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]ethyl]propanamide
CID 111015213
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111014887
1-(3-anilinopropyl)-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111688672

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
The IUPAC name of 2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine (CID 111689246) is 2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine.
What is the SMILES notation for 2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
The canonical SMILES for 2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine is C/N=C(\NCCc1nc(C(F)(F)F)cs1)NCc1nnc2ccccn12.
What is the InChIKey of 2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
The InChIKey is AXAVYNYRZHHYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N7S/c1-19-14(20-6-5-13-22-10(9-26-13)15(16,17)18)21-8-12-24-23-11-4-2-3-7-25(11)12/h2-4,7,9H,5-6,8H2,1H3,(H2,19,20,21).
What are the key properties of 2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine has a molecular weight of 383.40 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine is sourced from PubChem (CID 111689246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).