4-[5-[(2,3-difluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N,N-diethylaniline

C20H22F2N4S — CID 39417695

IUPAC4-[5-[(2,3-difluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(-c2nnc(SCc3cccc(F)c3F)n2C)cc1
InChIInChI=1S/C20H22F2N4S/c1-4-26(5-2)16-11-9-14(10-12-16)19-23-24-20(25(19)3)27-13-15-7-6-8-17(21)18(15)22/h6-12H,4-5,13H2,1-3H3
InChIKeyIHSHJILNFYSZOK-UHFFFAOYSA-N
MW388.49 g/mol
LogP4.90
Rot. Bonds7

About 4-[5-[(2,3-difluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N,N-diethylaniline

4-[5-[(2,3-difluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N,N-diethylaniline (PubChem CID 39417695) has the molecular formula C20H22F2N4S and a molecular weight of 388.49 g/mol. Its IUPAC name is 4-[5-[(2,3-difluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N,N-diethylaniline.

Molecular Properties

Compound Name4-[5-[(2,3-difluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N,N-diethylaniline
PubChem CID39417695
Molecular FormulaC20H22F2N4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name4-[5-[(2,3-difluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(-c2nnc(SCc3cccc(F)c3F)n2C)cc1
InChIInChI=1S/C20H22F2N4S/c1-4-26(5-2)16-11-9-14(10-12-16)19-23-24-20(25(19)3)27-13-15-7-6-8-17(21)18(15)22/h6-12H,4-5,13H2,1-3H3
InChIKeyIHSHJILNFYSZOK-UHFFFAOYSA-N
XLogP4.90
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-diethyl-4-[4-methyl-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]aniline
CID 47015383
2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide
CID 19641780
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
N,N-diethyl-4-[4-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]aniline
CID 17457182
N,N-diethyl-4-(4-methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)aniline
CID 4798109
3-(4-chlorophenyl)-5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 1129848
2-[[2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(2-ethylphenyl)acetamide
CID 34504916
4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylaniline
CID 17384096
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazole
CID 17384024
(2R)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-(4-fluorophenyl)acetamide
CID 41468990
2-[[2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)acetamide
CID 34504902
3-[(2-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
CID 2412117

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2,3-difluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N,N-diethylaniline?
The IUPAC name of 4-[5-[(2,3-difluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N,N-diethylaniline (CID 39417695) is 4-[5-[(2,3-difluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N,N-diethylaniline.
What is the SMILES notation for 4-[5-[(2,3-difluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N,N-diethylaniline?
The canonical SMILES for 4-[5-[(2,3-difluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N,N-diethylaniline is CCN(CC)c1ccc(-c2nnc(SCc3cccc(F)c3F)n2C)cc1.
What is the InChIKey of 4-[5-[(2,3-difluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N,N-diethylaniline?
The InChIKey is IHSHJILNFYSZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4S/c1-4-26(5-2)16-11-9-14(10-12-16)19-23-24-20(25(19)3)27-13-15-7-6-8-17(21)18(15)22/h6-12H,4-5,13H2,1-3H3.
What are the key properties of 4-[5-[(2,3-difluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N,N-diethylaniline?
4-[5-[(2,3-difluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N,N-diethylaniline has a molecular weight of 388.49 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2,3-difluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N,N-diethylaniline is sourced from PubChem (CID 39417695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).