N-[[4-(4-bromophenyl)-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide

C22H17BrFN5O3S — CID 5144419

IUPACN-[[4-(4-bromophenyl)-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
SMILESO=C(CSc1nnc(CNC(=O)c2ccco2)n1-c1ccc(Br)cc1)Nc1ccccc1F
InChIInChI=1S/C22H17BrFN5O3S/c23-14-7-9-15(10-8-14)29-19(12-25-21(31)18-6-3-11-32-18)27-28-22(29)33-13-20(30)26-17-5-2-1-4-16(17)24/h1-11H,12-13H2,(H,25,31)(H,26,30)
InChIKeyAFKCNHRFCIRWTJ-UHFFFAOYSA-N
MW530.38 g/mol
LogP4.42
Rot. Bonds8

About N-[[4-(4-bromophenyl)-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide

N-[[4-(4-bromophenyl)-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide (PubChem CID 5144419) has the molecular formula C22H17BrFN5O3S and a molecular weight of 530.38 g/mol. Its IUPAC name is N-[[4-(4-bromophenyl)-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(4-bromophenyl)-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
PubChem CID5144419
Molecular FormulaC22H17BrFN5O3S
Molecular Weight530.38 g/mol
Exact Mass529.02
IUPAC NameN-[[4-(4-bromophenyl)-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
SMILESO=C(CSc1nnc(CNC(=O)c2ccco2)n1-c1ccc(Br)cc1)Nc1ccccc1F
InChIInChI=1S/C22H17BrFN5O3S/c23-14-7-9-15(10-8-14)29-19(12-25-21(31)18-6-3-11-32-18)27-28-22(29)33-13-20(30)26-17-5-2-1-4-16(17)24/h1-11H,12-13H2,(H,25,31)(H,26,30)
InChIKeyAFKCNHRFCIRWTJ-UHFFFAOYSA-N
XLogP4.42
TPSA102.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.38
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(4-Fluorophenyl)-5-methyl-4H-1,2,4-triazol-3-yl]thio]-N-(2-furanylmethyl)acetamide
CID 1080944
N-[[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 2212606
2-(5-Cyclohexyl-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-furan-2-ylmethyl-acetamide
CID 648868
2-{5-[(4-Fluoro-phenylamino)-methyl]-4-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl}-N-furan-2-ylmethyl-acetamide
CID 650362
N-[[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 986431
N,N-Diethyl-2-{5-[(4-fluoro-phenylamino)-methyl]-4-furan-2-ylmethyl-4H-[1,2,4]triazol-3-ylsulfanyl}-acetamide
CID 1154953
2-{5-[(4-Fluoro-phenylamino)-methyl]-4-furan-2-ylmethyl-4H-[1,2,4]triazol-3-ylsulfanyl}-1-morpholin-4-yl-ethanone
CID 1154963
2-{4-(2-Ethoxy-phenyl)-5-[(4-fluoro-phenylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-N-furan-2-ylmethyl-acetamide
CID 1154975
N-[[5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 1243326
N-(4-bromophenyl)-2-[[4-(furan-2-ylmethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1248897
N-{[4-allyl-5-({2-[(3-fluorophenyl)amino]-2-oxoethyl}thio)-4H-1,2,4-triazol-3-yl]methyl}-2-furamide
CID 1262218
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 2083314

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-bromophenyl)-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The IUPAC name of N-[[4-(4-bromophenyl)-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide (CID 5144419) is N-[[4-(4-bromophenyl)-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide.
What is the SMILES notation for N-[[4-(4-bromophenyl)-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The canonical SMILES for N-[[4-(4-bromophenyl)-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide is O=C(CSc1nnc(CNC(=O)c2ccco2)n1-c1ccc(Br)cc1)Nc1ccccc1F.
What is the InChIKey of N-[[4-(4-bromophenyl)-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The InChIKey is AFKCNHRFCIRWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrFN5O3S/c23-14-7-9-15(10-8-14)29-19(12-25-21(31)18-6-3-11-32-18)27-28-22(29)33-13-20(30)26-17-5-2-1-4-16(17)24/h1-11H,12-13H2,(H,25,31)(H,26,30).
What are the key properties of N-[[4-(4-bromophenyl)-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
N-[[4-(4-bromophenyl)-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide has a molecular weight of 530.38 g/mol, XLogP of 4.42, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-bromophenyl)-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide is sourced from PubChem (CID 5144419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).