3-[3-[3-(3-chloroanilino)-3-oxopropyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide

C18H18ClN5O3S — CID 55530819

IUPAC3-[3-[3-(3-chloroanilino)-3-oxopropyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
SMILESNC(=O)CCn1c(SCCC(=O)Nc2cccc(Cl)c2)nnc1-c1ccco1
InChIInChI=1S/C18H18ClN5O3S/c19-12-3-1-4-13(11-12)21-16(26)7-10-28-18-23-22-17(14-5-2-9-27-14)24(18)8-6-15(20)25/h1-5,9,11H,6-8,10H2,(H2,20,25)(H,21,26)
InChIKeyFDPSQRYSWHIAGF-UHFFFAOYSA-N
MW419.89 g/mol
LogP3.19
Rot. Bonds9

About 3-[3-[3-(3-chloroanilino)-3-oxopropyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide

3-[3-[3-(3-chloroanilino)-3-oxopropyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide (PubChem CID 55530819) has the molecular formula C18H18ClN5O3S and a molecular weight of 419.89 g/mol. Its IUPAC name is 3-[3-[3-(3-chloroanilino)-3-oxopropyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

Compound Name3-[3-[3-(3-chloroanilino)-3-oxopropyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
PubChem CID55530819
Molecular FormulaC18H18ClN5O3S
Molecular Weight419.89 g/mol
Exact Mass419.08
IUPAC Name3-[3-[3-(3-chloroanilino)-3-oxopropyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
SMILESNC(=O)CCn1c(SCCC(=O)Nc2cccc(Cl)c2)nnc1-c1ccco1
InChIInChI=1S/C18H18ClN5O3S/c19-12-3-1-4-13(11-12)21-16(26)7-10-28-18-23-22-17(14-5-2-9-27-14)24(18)8-6-15(20)25/h1-5,9,11H,6-8,10H2,(H2,20,25)(H,21,26)
InChIKeyFDPSQRYSWHIAGF-UHFFFAOYSA-N
XLogP3.19
TPSA116.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.89
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-chlorophenyl)-3-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 52546939
3-[3-[3-(4-fluoroanilino)-3-oxopropyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
CID 55590156
3-[3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
CID 39537793
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CID 100631910
3-[3-(furan-2-yl)-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-4-yl]propanamide
CID 36886446
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-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
CID 33223774
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
N-(3-chlorophenyl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2047315
2-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]acetamide
CID 31026138
N-(2,3-dihydro-1H-inden-5-yl)-3-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55482562
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(phenylcarbamoylamino)phenyl]acetamide
CID 46525734

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(3-chloroanilino)-3-oxopropyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide?
The IUPAC name of 3-[3-[3-(3-chloroanilino)-3-oxopropyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide (CID 55530819) is 3-[3-[3-(3-chloroanilino)-3-oxopropyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide.
What is the SMILES notation for 3-[3-[3-(3-chloroanilino)-3-oxopropyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide?
The canonical SMILES for 3-[3-[3-(3-chloroanilino)-3-oxopropyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide is NC(=O)CCn1c(SCCC(=O)Nc2cccc(Cl)c2)nnc1-c1ccco1.
What is the InChIKey of 3-[3-[3-(3-chloroanilino)-3-oxopropyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide?
The InChIKey is FDPSQRYSWHIAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O3S/c19-12-3-1-4-13(11-12)21-16(26)7-10-28-18-23-22-17(14-5-2-9-27-14)24(18)8-6-15(20)25/h1-5,9,11H,6-8,10H2,(H2,20,25)(H,21,26).
What are the key properties of 3-[3-[3-(3-chloroanilino)-3-oxopropyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide?
3-[3-[3-(3-chloroanilino)-3-oxopropyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide has a molecular weight of 419.89 g/mol, XLogP of 3.19, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(3-chloroanilino)-3-oxopropyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 55530819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).