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

C17H16FN5O3S — CID 2239281

IUPACN-[[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
SMILESCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1cccc(F)c1
InChIInChI=1S/C17H16FN5O3S/c1-23-14(9-19-16(25)13-6-3-7-26-13)21-22-17(23)27-10-15(24)20-12-5-2-4-11(18)8-12/h2-8H,9-10H2,1H3,(H,19,25)(H,20,24)
InChIKeyASIBHNSOPQCSCL-UHFFFAOYSA-N
MW389.41 g/mol
LogP2.21
Rot. Bonds7

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

N-[[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide (PubChem CID 2239281) has the molecular formula C17H16FN5O3S and a molecular weight of 389.41 g/mol. Its IUPAC name is N-[[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
PubChem CID2239281
Molecular FormulaC17H16FN5O3S
Molecular Weight389.41 g/mol
Exact Mass389.10
IUPAC NameN-[[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
SMILESCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1cccc(F)c1
InChIInChI=1S/C17H16FN5O3S/c1-23-14(9-19-16(25)13-6-3-7-26-13)21-22-17(23)27-10-15(24)20-12-5-2-4-11(18)8-12/h2-8H,9-10H2,1H3,(H,19,25)(H,20,24)
InChIKeyASIBHNSOPQCSCL-UHFFFAOYSA-N
XLogP2.21
TPSA102.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

2-((5-(2-Furyl)-4-ME-4H-1,2,4-triazol-3-YL)thio)-N-(4-methoxyphenyl)acetamide
CID 645315
2-((4-Ethyl-5-(2-furyl)-4H-1,2,4-triazol-3-YL)thio)-N-(4-methoxyphenyl)acetamide
CID 3149095
2-[[4-(4-Fluorophenyl)-5-methyl-4H-1,2,4-triazol-3-yl]thio]-N-(2-furanylmethyl)acetamide
CID 1080944
2-(5-Furan-2-yl-4-m-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-methyl-acetamide
CID 855346
2-[[4-(Furan-2-ylmethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 857158
N-({[5-(2-furyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)-N'-methylurea
CID 990336
2-{[4-ethyl-5-(2-methylfuran-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-fluorophenyl)acetamide
CID 3152891
2-[5-Furan-2-yl-4-(2-methoxy-ethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(2-methoxy-phenyl)-acetamide
CID 3214961
2-({4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(2-methoxy-5-methylphenyl)acetamide
CID 665419
2-[[5-[(2,4-Dimethylanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 648696
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 1040306
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

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The IUPAC name of N-[[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide (CID 2239281) is N-[[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide.
What is the SMILES notation for N-[[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The canonical SMILES for N-[[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide is Cn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1cccc(F)c1.
What is the InChIKey of N-[[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The InChIKey is ASIBHNSOPQCSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5O3S/c1-23-14(9-19-16(25)13-6-3-7-26-13)21-22-17(23)27-10-15(24)20-12-5-2-4-11(18)8-12/h2-8H,9-10H2,1H3,(H,19,25)(H,20,24).
What are the key properties of N-[[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
N-[[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide has a molecular weight of 389.41 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide is sourced from PubChem (CID 2239281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).