3-[3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide

C19H20ClN5O3S — CID 33223774

IUPAC3-[3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
SMILESCc1cc(C)c(NC(=O)CSc2nnc(-c3ccco3)n2CCC(N)=O)c(Cl)c1
InChIInChI=1S/C19H20ClN5O3S/c1-11-8-12(2)17(13(20)9-11)22-16(27)10-29-19-24-23-18(14-4-3-7-28-14)25(19)6-5-15(21)26/h3-4,7-9H,5-6,10H2,1-2H3,(H2,21,26)(H,22,27)
InChIKeyRCIGAXJYDDSMFM-UHFFFAOYSA-N
MW433.92 g/mol
LogP3.41
Rot. Bonds8

About 3-[3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide

3-[3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide (PubChem CID 33223774) has the molecular formula C19H20ClN5O3S and a molecular weight of 433.92 g/mol. Its IUPAC name is 3-[3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

Compound Name3-[3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
PubChem CID33223774
Molecular FormulaC19H20ClN5O3S
Molecular Weight433.92 g/mol
Exact Mass433.10
IUPAC Name3-[3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
SMILESCc1cc(C)c(NC(=O)CSc2nnc(-c3ccco3)n2CCC(N)=O)c(Cl)c1
InChIInChI=1S/C19H20ClN5O3S/c1-11-8-12(2)17(13(20)9-11)22-16(27)10-29-19-24-23-18(14-4-3-7-28-14)25(19)6-5-15(21)26/h3-4,7-9H,5-6,10H2,1-2H3,(H2,21,26)(H,22,27)
InChIKeyRCIGAXJYDDSMFM-UHFFFAOYSA-N
XLogP3.41
TPSA116.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.92
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
CID 36883605
3-[3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide
CID 31040281
N-(2-chloro-6-methylphenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 166185547
2-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]acetamide
CID 31026138
3-[3-(furan-2-yl)-5-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 36883631
3-[3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
CID 39537793
3-[3-[3-(3-chloroanilino)-3-oxopropyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
CID 55530819
3-[3-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
CID 36884241
2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 4853870
3-[3-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
CID 36883886
3-[3-(furan-2-yl)-5-[2-oxo-2-[1-(4-phenylphenyl)ethylamino]ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 42939141
3-[3-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide
CID 55516900

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide?
The IUPAC name of 3-[3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide (CID 33223774) is 3-[3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide.
What is the SMILES notation for 3-[3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide?
The canonical SMILES for 3-[3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide is Cc1cc(C)c(NC(=O)CSc2nnc(-c3ccco3)n2CCC(N)=O)c(Cl)c1.
What is the InChIKey of 3-[3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide?
The InChIKey is RCIGAXJYDDSMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O3S/c1-11-8-12(2)17(13(20)9-11)22-16(27)10-29-19-24-23-18(14-4-3-7-28-14)25(19)6-5-15(21)26/h3-4,7-9H,5-6,10H2,1-2H3,(H2,21,26)(H,22,27).
What are the key properties of 3-[3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide?
3-[3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide has a molecular weight of 433.92 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 33223774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).