acetic acid;ethane;4-fluoro-N-[[4-(4-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]aniline

C21H27FN4O2S — CID 143108399

IUPACacetic acid;ethane;4-fluoro-N-[[4-(4-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]aniline
SMILESCC.CC(=O)O.CSc1nnc(CNc2ccc(F)cc2)n1-c1ccc(C)cc1
InChIInChI=1S/C17H17FN4S.C2H4O2.C2H6/c1-12-3-9-15(10-4-12)22-16(20-21-17(22)23-2)11-19-14-7-5-13(18)6-8-14;1-2(3)4;1-2/h3-10,19H,11H2,1-2H3;1H3,(H,3,4);1-2H3
InChIKeyZEFWKJXIKCMVKD-UHFFFAOYSA-N
MW418.54 g/mol
LogP5.17
Rot. Bonds5

About acetic acid;ethane;4-fluoro-N-[[4-(4-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]aniline

acetic acid;ethane;4-fluoro-N-[[4-(4-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]aniline (PubChem CID 143108399) has the molecular formula C21H27FN4O2S and a molecular weight of 418.54 g/mol. Its IUPAC name is acetic acid;ethane;4-fluoro-N-[[4-(4-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]aniline.

Molecular Properties

Compound Nameacetic acid;ethane;4-fluoro-N-[[4-(4-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]aniline
PubChem CID143108399
Molecular FormulaC21H27FN4O2S
Molecular Weight418.54 g/mol
Exact Mass418.18
IUPAC Nameacetic acid;ethane;4-fluoro-N-[[4-(4-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]aniline
SMILESCC.CC(=O)O.CSc1nnc(CNc2ccc(F)cc2)n1-c1ccc(C)cc1
InChIInChI=1S/C17H17FN4S.C2H4O2.C2H6/c1-12-3-9-15(10-4-12)22-16(20-21-17(22)23-2)11-19-14-7-5-13(18)6-8-14;1-2(3)4;1-2/h3-10,19H,11H2,1-2H3;1H3,(H,3,4);1-2H3
InChIKeyZEFWKJXIKCMVKD-UHFFFAOYSA-N
XLogP5.17
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze acetic acid;ethane;4-fluoro-N-[[4-(4-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]aniline with MolForge

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Related Compounds

2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 1151096
2-[[5-[(4-methylanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1143158
2-[[5-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyphenyl)acetamide
CID 1170278
2-[[5-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 650362
2-[[5-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 1170273
ethyl 2-[[5-[(4-methylanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1143170
2-[[5-[(4-ethoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 3167100
2-[[5-[(4-fluoroanilino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7452857
2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanehydrazide
CID 56760771
4-ethoxy-N-[[5-ethylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]aniline
CID 3167102
N-[4-(dimethylamino)phenyl]-2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1173389
N-benzyl-3-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17047753

Frequently Asked Questions

What is the IUPAC name of acetic acid;ethane;4-fluoro-N-[[4-(4-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]aniline?
The IUPAC name of acetic acid;ethane;4-fluoro-N-[[4-(4-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]aniline (CID 143108399) is acetic acid;ethane;4-fluoro-N-[[4-(4-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]aniline.
What is the SMILES notation for acetic acid;ethane;4-fluoro-N-[[4-(4-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]aniline?
The canonical SMILES for acetic acid;ethane;4-fluoro-N-[[4-(4-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]aniline is CC.CC(=O)O.CSc1nnc(CNc2ccc(F)cc2)n1-c1ccc(C)cc1.
What is the InChIKey of acetic acid;ethane;4-fluoro-N-[[4-(4-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]aniline?
The InChIKey is ZEFWKJXIKCMVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4S.C2H4O2.C2H6/c1-12-3-9-15(10-4-12)22-16(20-21-17(22)23-2)11-19-14-7-5-13(18)6-8-14;1-2(3)4;1-2/h3-10,19H,11H2,1-2H3;1H3,(H,3,4);1-2H3.
What are the key properties of acetic acid;ethane;4-fluoro-N-[[4-(4-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]aniline?
acetic acid;ethane;4-fluoro-N-[[4-(4-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]aniline has a molecular weight of 418.54 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;ethane;4-fluoro-N-[[4-(4-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]aniline is sourced from PubChem (CID 143108399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).