1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]guanidine;hydroiodide

C19H22F3IN6 — CID 119131469

IUPAC1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1nnc2ccc(C(F)(F)F)cn12)N(C)Cc1ccccc1C.I
InChIInChI=1S/C19H21F3N6.HI/c1-13-6-4-5-7-14(13)11-27(3)18(23-2)24-10-17-26-25-16-9-8-15(12-28(16)17)19(20,21)22;/h4-9,12H,10-11H2,1-3H3,(H,23,24);1H
InChIKeyDHDPEONBNADMMI-UHFFFAOYSA-N
MW518.33 g/mol
LogP3.88
Rot. Bonds4

About 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]guanidine;hydroiodide

1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]guanidine;hydroiodide (PubChem CID 119131469) has the molecular formula C19H22F3IN6 and a molecular weight of 518.33 g/mol. Its IUPAC name is 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]guanidine;hydroiodide
PubChem CID119131469
Molecular FormulaC19H22F3IN6
Molecular Weight518.33 g/mol
Exact Mass518.09
IUPAC Name1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1nnc2ccc(C(F)(F)F)cn12)N(C)Cc1ccccc1C.I
InChIInChI=1S/C19H21F3N6.HI/c1-13-6-4-5-7-14(13)11-27(3)18(23-2)24-10-17-26-25-16-9-8-15(12-28(16)17)19(20,21)22;/h4-9,12H,10-11H2,1-3H3,(H,23,24);1H
InChIKeyDHDPEONBNADMMI-UHFFFAOYSA-N
XLogP3.88
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.33
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]guanidine
CID 119132102
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
2-methyl-1-(thiophen-2-ylmethyl)-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]guanidine
CID 119131214
1,2-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111299742
N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzamide
CID 18100245
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111287421
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111286656
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111286943
2-(4-phenylphenyl)-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]acetamide
CID 24523382
3-[(6-methoxy-2-pyridinyl)methyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111287320
1-(3-methylphenyl)-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]urea
CID 31770733
4,5-dimethyl-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]thiophene-2-carboxamide
CID 51111299

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 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) is 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]guanidine;hydroiodide is C/N=C(/NCc1nnc2ccc(C(F)(F)F)cn12)N(C)Cc1ccccc1C.I.
What is the InChIKey of 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]guanidine;hydroiodide?
The InChIKey is DHDPEONBNADMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N6.HI/c1-13-6-4-5-7-14(13)11-27(3)18(23-2)24-10-17-26-25-16-9-8-15(12-28(16)17)19(20,21)22;/h4-9,12H,10-11H2,1-3H3,(H,23,24);1H.
What are the key properties of 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]guanidine;hydroiodide?
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]guanidine;hydroiodide has a molecular weight of 518.33 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 119131469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).