N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide

C19H17ClF3N5O3S — CID 2215407

IUPACN-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
SMILESCCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C19H17ClF3N5O3S/c1-2-28-15(9-24-17(30)14-4-3-7-31-14)26-27-18(28)32-10-16(29)25-13-8-11(19(21,22)23)5-6-12(13)20/h3-8H,2,9-10H2,1H3,(H,24,30)(H,25,29)
InChIKeyIADFAFOPOQUPQF-UHFFFAOYSA-N
MW487.89 g/mol
LogP4.22
Rot. Bonds8

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

N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide (PubChem CID 2215407) has the molecular formula C19H17ClF3N5O3S and a molecular weight of 487.89 g/mol. Its IUPAC name is N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
PubChem CID2215407
Molecular FormulaC19H17ClF3N5O3S
Molecular Weight487.89 g/mol
Exact Mass487.07
IUPAC NameN-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
SMILESCCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C19H17ClF3N5O3S/c1-2-28-15(9-24-17(30)14-4-3-7-31-14)26-27-18(28)32-10-16(29)25-13-8-11(19(21,22)23)5-6-12(13)20/h3-8H,2,9-10H2,1H3,(H,24,30)(H,25,29)
InChIKeyIADFAFOPOQUPQF-UHFFFAOYSA-N
XLogP4.22
TPSA102.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.89
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-chloro-5-(trifluoromethyl)phenyl)-2-((1-(furan-2-ylmethyl)-1H-imidazol-2-yl)thio)acetamide
CID 16032017
2-{5-[(4-Fluoro-phenylamino)-methyl]-4-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl}-N-furan-2-ylmethyl-acetamide
CID 650362
N-[3-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]propanamide
CID 661469
2-[[5-(2-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 665004
2-{[5-(2-chlorophenyl)-4-(furan-2-ylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-ethoxyphenyl)acetamide
CID 665277
2-[[5-[(4-chlorophenoxy)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 666557
2-[[5-(4-acetamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 980080
N,N-Diethyl-2-{5-[(4-fluoro-phenylamino)-methyl]-4-furan-2-ylmethyl-4H-[1,2,4]triazol-3-ylsulfanyl}-acetamide
CID 1154953
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-[(4-Fluoro-phenylamino)-methyl]-4-furan-2-ylmethyl-4H-[1,2,4]triazol-3-ylsulfanyl}-1-(4-methyl-piperidin-1-yl)-ethanone
CID 3181186
N-(3-chloro-4-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3213992
N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 3238961

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The IUPAC name of N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide (CID 2215407) is N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide.
What is the SMILES notation for N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The canonical SMILES for N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide is CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The InChIKey is IADFAFOPOQUPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N5O3S/c1-2-28-15(9-24-17(30)14-4-3-7-31-14)26-27-18(28)32-10-16(29)25-13-8-11(19(21,22)23)5-6-12(13)20/h3-8H,2,9-10H2,1H3,(H,24,30)(H,25,29).
What are the key properties of N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide has a molecular weight of 487.89 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide is sourced from PubChem (CID 2215407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).