3-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine

C13H13FN6OS — CID 71943476

IUPAC3-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine
SMILESCc1ccc(-c2noc(CSc3nnc(C)n3N)n2)cc1F
InChIInChI=1S/C13H13FN6OS/c1-7-3-4-9(5-10(7)14)12-16-11(21-19-12)6-22-13-18-17-8(2)20(13)15/h3-5H,6,15H2,1-2H3
InChIKeyLOLCFYSGJCWPMV-UHFFFAOYSA-N
MW320.35 g/mol
LogP2.09
Rot. Bonds4

About 3-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine

3-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine (PubChem CID 71943476) has the molecular formula C13H13FN6OS and a molecular weight of 320.35 g/mol. Its IUPAC name is 3-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine
PubChem CID71943476
Molecular FormulaC13H13FN6OS
Molecular Weight320.35 g/mol
Exact Mass320.09
IUPAC Name3-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine
SMILESCc1ccc(-c2noc(CSc3nnc(C)n3N)n2)cc1F
InChIInChI=1S/C13H13FN6OS/c1-7-3-4-9(5-10(7)14)12-16-11(21-19-12)6-22-13-18-17-8(2)20(13)15/h3-5H,6,15H2,1-2H3
InChIKeyLOLCFYSGJCWPMV-UHFFFAOYSA-N
XLogP2.09
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine with MolForge

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Related Compounds

3-methyl-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 8521474
5-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole
CID 46515894
N,N-diethyl-4-[5-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]aniline
CID 55509665
3-(3-fluoro-4-methylphenyl)-5-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 17473041
3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-amine
CID 8523070
3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 8522837
3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 40764357
1-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 17466875
2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 61273245
2-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 55510263
4-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63349162
3-(2,4-dichlorophenyl)-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 32738293

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine?
The IUPAC name of 3-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine (CID 71943476) is 3-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine is Cc1ccc(-c2noc(CSc3nnc(C)n3N)n2)cc1F.
What is the InChIKey of 3-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine?
The InChIKey is LOLCFYSGJCWPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN6OS/c1-7-3-4-9(5-10(7)14)12-16-11(21-19-12)6-22-13-18-17-8(2)20(13)15/h3-5H,6,15H2,1-2H3.
What are the key properties of 3-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine?
3-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine has a molecular weight of 320.35 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 71943476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).