2-methyl-1-(thiophen-2-ylmethyl)-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]guanidine

C15H15F3N6S — CID 119131214

IUPAC2-methyl-1-(thiophen-2-ylmethyl)-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]guanidine
SMILESC/N=C(\NCc1cccs1)NCc1nnc2ccc(C(F)(F)F)cn12
InChIInChI=1S/C15H15F3N6S/c1-19-14(20-7-11-3-2-6-25-11)21-8-13-23-22-12-5-4-10(9-24(12)13)15(16,17)18/h2-6,9H,7-8H2,1H3,(H2,19,20,21)
InChIKeyWYSRSBHSAQUVCJ-UHFFFAOYSA-N
MW368.39 g/mol
LogP2.67
Rot. Bonds4

About 2-methyl-1-(thiophen-2-ylmethyl)-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]guanidine

2-methyl-1-(thiophen-2-ylmethyl)-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]guanidine (PubChem CID 119131214) has the molecular formula C15H15F3N6S and a molecular weight of 368.39 g/mol. Its IUPAC name is 2-methyl-1-(thiophen-2-ylmethyl)-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(thiophen-2-ylmethyl)-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]guanidine
PubChem CID119131214
Molecular FormulaC15H15F3N6S
Molecular Weight368.39 g/mol
Exact Mass368.10
IUPAC Name2-methyl-1-(thiophen-2-ylmethyl)-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]guanidine
SMILESC/N=C(\NCc1cccs1)NCc1nnc2ccc(C(F)(F)F)cn12
InChIInChI=1S/C15H15F3N6S/c1-19-14(20-7-11-3-2-6-25-11)21-8-13-23-22-12-5-4-10(9-24(12)13)15(16,17)18/h2-6,9H,7-8H2,1H3,(H2,19,20,21)
InChIKeyWYSRSBHSAQUVCJ-UHFFFAOYSA-N
XLogP2.67
TPSA66.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(3-methylthiophen-2-yl)methyl]-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]guanidine;hydroiodide
CID 119149550
N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzamide
CID 18100245
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]guanidine
CID 119132102
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]guanidine;hydroiodide
CID 119131469
2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
CID 111014400
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111258585
3,3-dicyclopropyl-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]prop-2-enamide
CID 71890557
2-(4-phenylphenyl)-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]acetamide
CID 24523382
5-acetyl-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]thiophene-2-carboxamide
CID 18126401
3,5-bis(trifluoromethyl)-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzamide
CID 16571785
1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015484
2-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]acetamide
CID 18126363

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(thiophen-2-ylmethyl)-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]guanidine?
The IUPAC name of 2-methyl-1-(thiophen-2-ylmethyl)-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]guanidine (CID 119131214) is 2-methyl-1-(thiophen-2-ylmethyl)-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(thiophen-2-ylmethyl)-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-(thiophen-2-ylmethyl)-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]guanidine is C/N=C(\NCc1cccs1)NCc1nnc2ccc(C(F)(F)F)cn12.
What is the InChIKey of 2-methyl-1-(thiophen-2-ylmethyl)-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]guanidine?
The InChIKey is WYSRSBHSAQUVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N6S/c1-19-14(20-7-11-3-2-6-25-11)21-8-13-23-22-12-5-4-10(9-24(12)13)15(16,17)18/h2-6,9H,7-8H2,1H3,(H2,19,20,21).
What are the key properties of 2-methyl-1-(thiophen-2-ylmethyl)-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]guanidine?
2-methyl-1-(thiophen-2-ylmethyl)-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]guanidine has a molecular weight of 368.39 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(thiophen-2-ylmethyl)-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]guanidine is sourced from PubChem (CID 119131214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).