1-[(5-fluoro-2-methylsulfanylphenyl)methyl]-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine

C18H25FN6S — CID 119158201

IUPAC1-[(5-fluoro-2-methylsulfanylphenyl)methyl]-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine
SMILESC/N=C(\NCc1cc(F)ccc1SC)NCC1CCc2nnc(C)n2C1
InChIInChI=1S/C18H25FN6S/c1-12-23-24-17-7-4-13(11-25(12)17)9-21-18(20-2)22-10-14-8-15(19)5-6-16(14)26-3/h5-6,8,13H,4,7,9-11H2,1-3H3,(H2,20,21,22)
InChIKeyIFRKYPORKGJERU-UHFFFAOYSA-N
MW376.51 g/mol
LogP2.38
Rot. Bonds5

About 1-[(5-fluoro-2-methylsulfanylphenyl)methyl]-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine

1-[(5-fluoro-2-methylsulfanylphenyl)methyl]-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine (PubChem CID 119158201) has the molecular formula C18H25FN6S and a molecular weight of 376.51 g/mol. Its IUPAC name is 1-[(5-fluoro-2-methylsulfanylphenyl)methyl]-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[(5-fluoro-2-methylsulfanylphenyl)methyl]-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine
PubChem CID119158201
Molecular FormulaC18H25FN6S
Molecular Weight376.51 g/mol
Exact Mass376.18
IUPAC Name1-[(5-fluoro-2-methylsulfanylphenyl)methyl]-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine
SMILESC/N=C(\NCc1cc(F)ccc1SC)NCC1CCc2nnc(C)n2C1
InChIInChI=1S/C18H25FN6S/c1-12-23-24-17-7-4-13(11-25(12)17)9-21-18(20-2)22-10-14-8-15(19)5-6-16(14)26-3/h5-6,8,13H,4,7,9-11H2,1-3H3,(H2,20,21,22)
InChIKeyIFRKYPORKGJERU-UHFFFAOYSA-N
XLogP2.38
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.51
LogP ≤ 52.38
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'}

Analyze 1-[(5-fluoro-2-methylsulfanylphenyl)methyl]-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(5-fluoro-2-methylsulfanylphenyl)methyl]-2-methyl-3-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)guanidine
CID 119157060
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide
CID 119159003
1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide
CID 119158180
4-(4-fluorophenyl)-N'-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 119157842
2-methyl-1-(2-methylcyclopropyl)-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide
CID 119159073
2-methyl-1-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 119158135
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide
CID 119157922
2-methyl-1-(3-methylsulfanylcyclohexyl)-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine
CID 119158695
1-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-[(1-hydroxycyclobutyl)methyl]-2-methylguanidine
CID 119155967
1-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-(furan-3-ylmethyl)-2-methylguanidine;hydroiodide
CID 119142253
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide
CID 119146061
1-[(2,5-difluorophenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine
CID 111902671

Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoro-2-methylsulfanylphenyl)methyl]-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine?
The IUPAC name of 1-[(5-fluoro-2-methylsulfanylphenyl)methyl]-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine (CID 119158201) is 1-[(5-fluoro-2-methylsulfanylphenyl)methyl]-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine.
What is the SMILES notation for 1-[(5-fluoro-2-methylsulfanylphenyl)methyl]-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine?
The canonical SMILES for 1-[(5-fluoro-2-methylsulfanylphenyl)methyl]-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine is C/N=C(\NCc1cc(F)ccc1SC)NCC1CCc2nnc(C)n2C1.
What is the InChIKey of 1-[(5-fluoro-2-methylsulfanylphenyl)methyl]-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine?
The InChIKey is IFRKYPORKGJERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN6S/c1-12-23-24-17-7-4-13(11-25(12)17)9-21-18(20-2)22-10-14-8-15(19)5-6-16(14)26-3/h5-6,8,13H,4,7,9-11H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-[(5-fluoro-2-methylsulfanylphenyl)methyl]-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine?
1-[(5-fluoro-2-methylsulfanylphenyl)methyl]-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine has a molecular weight of 376.51 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-fluoro-2-methylsulfanylphenyl)methyl]-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine is sourced from PubChem (CID 119158201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).