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

C14H19FN6S — CID 84587047

IUPAC1-[2-(2-fluorophenyl)sulfanylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESC/N=C(/NCCSc1ccccc1F)NCc1ncnn1C
InChIInChI=1S/C14H19FN6S/c1-16-14(18-9-13-19-10-20-21(13)2)17-7-8-22-12-6-4-3-5-11(12)15/h3-6,10H,7-9H2,1-2H3,(H2,16,17,18)
InChIKeyKLWWBGSIJIBUJB-UHFFFAOYSA-N
MW322.41 g/mol
LogP1.41
Rot. Bonds6

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

1-[2-(2-fluorophenyl)sulfanylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 84587047) has the molecular formula C14H19FN6S and a molecular weight of 322.41 g/mol. Its IUPAC name is 1-[2-(2-fluorophenyl)sulfanylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(2-fluorophenyl)sulfanylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID84587047
Molecular FormulaC14H19FN6S
Molecular Weight322.41 g/mol
Exact Mass322.14
IUPAC Name1-[2-(2-fluorophenyl)sulfanylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESC/N=C(/NCCSc1ccccc1F)NCc1ncnn1C
InChIInChI=1S/C14H19FN6S/c1-16-14(18-9-13-19-10-20-21(13)2)17-7-8-22-12-6-4-3-5-11(12)15/h3-6,10H,7-9H2,1-2H3,(H2,16,17,18)
InChIKeyKLWWBGSIJIBUJB-UHFFFAOYSA-N
XLogP1.41
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111706962
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(3-phenoxypropyl)guanidine
CID 111705969
1-[(3-fluorophenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706837
1-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706921
1-hexyl-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706031
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-nonylguanidine
CID 111708115
1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706521
2-methyl-1-[3-(N-methylanilino)propyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705415
1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111705050
1-[2-(diethylamino)ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706935
2-methyl-1-(4-methylpentyl)-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111708160
2-methyl-1-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707777

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenyl)sulfanylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 1-[2-(2-fluorophenyl)sulfanylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 84587047) is 1-[2-(2-fluorophenyl)sulfanylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(2-fluorophenyl)sulfanylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(2-fluorophenyl)sulfanylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is C/N=C(/NCCSc1ccccc1F)NCc1ncnn1C.
What is the InChIKey of 1-[2-(2-fluorophenyl)sulfanylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is KLWWBGSIJIBUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN6S/c1-16-14(18-9-13-19-10-20-21(13)2)17-7-8-22-12-6-4-3-5-11(12)15/h3-6,10H,7-9H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-[2-(2-fluorophenyl)sulfanylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
1-[2-(2-fluorophenyl)sulfanylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 322.41 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluorophenyl)sulfanylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 84587047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).