1-[(3-fluorophenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine

C13H17FN6 — CID 111706837

IUPAC1-[(3-fluorophenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESC/N=C(/NCc1cccc(F)c1)NCc1ncnn1C
InChIInChI=1S/C13H17FN6/c1-15-13(17-8-12-18-9-19-20(12)2)16-7-10-4-3-5-11(14)6-10/h3-6,9H,7-8H2,1-2H3,(H2,15,16,17)
InChIKeyBRVDQUNVCQBGQP-UHFFFAOYSA-N
MW276.32 g/mol
LogP0.82
Rot. Bonds4

About 1-[(3-fluorophenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine

1-[(3-fluorophenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111706837) has the molecular formula C13H17FN6 and a molecular weight of 276.32 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID111706837
Molecular FormulaC13H17FN6
Molecular Weight276.32 g/mol
Exact Mass276.15
IUPAC Name1-[(3-fluorophenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESC/N=C(/NCc1cccc(F)c1)NCc1ncnn1C
InChIInChI=1S/C13H17FN6/c1-15-13(17-8-12-18-9-19-20(12)2)16-7-10-4-3-5-11(14)6-10/h3-6,9H,7-8H2,1-2H3,(H2,15,16,17)
InChIKeyBRVDQUNVCQBGQP-UHFFFAOYSA-N
XLogP0.82
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 50.82
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

1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111705628
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(3-phenoxyphenyl)methyl]guanidine
CID 111706879
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707785
1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111706958
N-butan-2-yl-3-[[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111705581
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111707014
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111877148
1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705619
1-benzyl-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 110954919
N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111708203
1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706465
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706499

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 111706837) is 1-[(3-fluorophenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is C/N=C(/NCc1cccc(F)c1)NCc1ncnn1C.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is BRVDQUNVCQBGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN6/c1-15-13(17-8-12-18-9-19-20(12)2)16-7-10-4-3-5-11(14)6-10/h3-6,9H,7-8H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-[(3-fluorophenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
1-[(3-fluorophenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 276.32 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111706837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).