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

C23H25FN6OS — CID 55509665

IUPACN,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
SMILESCCN(CC)c1ccc(-c2nnc(SCc3nc(-c4ccc(C)c(F)c4)no3)n2C)cc1
InChIInChI=1S/C23H25FN6OS/c1-5-30(6-2)18-11-9-16(10-12-18)22-26-27-23(29(22)4)32-14-20-25-21(28-31-20)17-8-7-15(3)19(24)13-17/h7-13H,5-6,14H2,1-4H3
InChIKeyMKDAYKHISLJOPM-UHFFFAOYSA-N
MW452.56 g/mol
LogP5.12
Rot. Bonds8

About 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

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 (PubChem CID 55509665) has the molecular formula C23H25FN6OS and a molecular weight of 452.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN,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
PubChem CID55509665
Molecular FormulaC23H25FN6OS
Molecular Weight452.56 g/mol
Exact Mass452.18
IUPAC NameN,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
SMILESCCN(CC)c1ccc(-c2nnc(SCc3nc(-c4ccc(C)c(F)c4)no3)n2C)cc1
InChIInChI=1S/C23H25FN6OS/c1-5-30(6-2)18-11-9-16(10-12-18)22-26-27-23(29(22)4)32-14-20-25-21(28-31-20)17-8-7-15(3)19(24)13-17/h7-13H,5-6,14H2,1-4H3
InChIKeyMKDAYKHISLJOPM-UHFFFAOYSA-N
XLogP5.12
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

3-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine
CID 71943476
4-[5-[(2,3-difluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N,N-diethylaniline
CID 39417695
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-(4-ethoxyphenyl)-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 3902949
5-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 46691044
5-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 32656314
5-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole
CID 46515894
N,N-diethyl-4-[4-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]aniline
CID 17457182
5-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole
CID 8935122
N,N-diethyl-4-[4-methyl-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]aniline
CID 47015383
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
5-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 7814862

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(CC)c1ccc(-c2nnc(SCc3nc(-c4ccc(C)c(F)c4)no3)n2C)cc1.
What is the InChIKey of 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?
The InChIKey is MKDAYKHISLJOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6OS/c1-5-30(6-2)18-11-9-16(10-12-18)22-26-27-23(29(22)4)32-14-20-25-21(28-31-20)17-8-7-15(3)19(24)13-17/h7-13H,5-6,14H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 452.56 g/mol, XLogP of 5.12, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 55509665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).