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

C19H18FN5O3S — CID 1262218

IUPACN-[[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
SMILESC=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1cccc(F)c1
InChIInChI=1S/C19H18FN5O3S/c1-2-8-25-16(11-21-18(27)15-7-4-9-28-15)23-24-19(25)29-12-17(26)22-14-6-3-5-13(20)10-14/h2-7,9-10H,1,8,11-12H2,(H,21,27)(H,22,26)
InChIKeySNFIYXJIWIBVIT-UHFFFAOYSA-N
MW415.45 g/mol
LogP2.86
Rot. Bonds9

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

N-[[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide (PubChem CID 1262218) has the molecular formula C19H18FN5O3S and a molecular weight of 415.45 g/mol. Its IUPAC name is N-[[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
PubChem CID1262218
Molecular FormulaC19H18FN5O3S
Molecular Weight415.45 g/mol
Exact Mass415.11
IUPAC NameN-[[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
SMILESC=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1cccc(F)c1
InChIInChI=1S/C19H18FN5O3S/c1-2-8-25-16(11-21-18(27)15-7-4-9-28-15)23-24-19(25)29-12-17(26)22-14-6-3-5-13(20)10-14/h2-7,9-10H,1,8,11-12H2,(H,21,27)(H,22,26)
InChIKeySNFIYXJIWIBVIT-UHFFFAOYSA-N
XLogP2.86
TPSA102.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

2-(5-Furan-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-phenyl-acetamide
CID 1083047
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-[[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
N-({5-[(2-{[2-chloro-5-(trifluoromethyl)phenyl]amino}-2-oxoethyl)thio]-4-ethyl-4H-1,2,4-triazol-3-yl}methyl)-2-furamide
CID 2215407

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The IUPAC name of N-[[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide (CID 1262218) is N-[[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-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-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The canonical SMILES for N-[[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide is C=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1cccc(F)c1.
What is the InChIKey of N-[[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The InChIKey is SNFIYXJIWIBVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O3S/c1-2-8-25-16(11-21-18(27)15-7-4-9-28-15)23-24-19(25)29-12-17(26)22-14-6-3-5-13(20)10-14/h2-7,9-10H,1,8,11-12H2,(H,21,27)(H,22,26).
What are the key properties of N-[[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
N-[[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide has a molecular weight of 415.45 g/mol, XLogP of 2.86, 9 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-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide is sourced from PubChem (CID 1262218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).