2-[[5-[(4-fluoroanilino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

C18H16FN4O3S- — CID 7452857

IUPAC2-[[5-[(4-fluoroanilino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOc1ccc(-n2c(CNc3ccc(F)cc3)nnc2SCC(=O)[O-])cc1
InChIInChI=1S/C18H17FN4O3S/c1-26-15-8-6-14(7-9-15)23-16(21-22-18(23)27-11-17(24)25)10-20-13-4-2-12(19)3-5-13/h2-9,20H,10-11H2,1H3,(H,24,25)/p-1
InChIKeyRRMXLPUVGRPQEE-UHFFFAOYSA-M
MW387.42 g/mol
LogP1.87
Rot. Bonds8

About 2-[[5-[(4-fluoroanilino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

2-[[5-[(4-fluoroanilino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 7452857) has the molecular formula C18H16FN4O3S- and a molecular weight of 387.42 g/mol. Its IUPAC name is 2-[[5-[(4-fluoroanilino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Name2-[[5-[(4-fluoroanilino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID7452857
Molecular FormulaC18H16FN4O3S-
Molecular Weight387.42 g/mol
Exact Mass387.09
IUPAC Name2-[[5-[(4-fluoroanilino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOc1ccc(-n2c(CNc3ccc(F)cc3)nnc2SCC(=O)[O-])cc1
InChIInChI=1S/C18H17FN4O3S/c1-26-15-8-6-14(7-9-15)23-16(21-22-18(23)27-11-17(24)25)10-20-13-4-2-12(19)3-5-13/h2-9,20H,10-11H2,1H3,(H,24,25)/p-1
InChIKeyRRMXLPUVGRPQEE-UHFFFAOYSA-M
XLogP1.87
TPSA92.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[5-[(4-fluoroanilino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[[2-[[5-[(4-fluoroanilino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1170246
2-[[5-[(4-methoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1129188
N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 5048756
cyclohexyl 2-[[5-[(4-chloroanilino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 3142773
(2S)-N-(2,6-dimethylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 1170257
N-benzyl-2-[[5-[(4-methoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1170386
2-fluoro-N-[[4-(4-fluorophenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 40826676
N-(4-fluorophenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1079666
N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 4150332
1-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-methoxyphenyl)urea
CID 3877839
N-[[4-(4-fluorophenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide
CID 44912292
2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 1151096

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-fluoroanilino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of 2-[[5-[(4-fluoroanilino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 7452857) is 2-[[5-[(4-fluoroanilino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for 2-[[5-[(4-fluoroanilino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for 2-[[5-[(4-fluoroanilino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is COc1ccc(-n2c(CNc3ccc(F)cc3)nnc2SCC(=O)[O-])cc1.
What is the InChIKey of 2-[[5-[(4-fluoroanilino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is RRMXLPUVGRPQEE-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H17FN4O3S/c1-26-15-8-6-14(7-9-15)23-16(21-22-18(23)27-11-17(24)25)10-20-13-4-2-12(19)3-5-13/h2-9,20H,10-11H2,1H3,(H,24,25)/p-1.
What are the key properties of 2-[[5-[(4-fluoroanilino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
2-[[5-[(4-fluoroanilino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 387.42 g/mol, XLogP of 1.87, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-fluoroanilino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 7452857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).