3-[3-[(3-chloro-4-methylquinolin-2-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide

C20H18ClN5O2S — CID 36884588

IUPAC3-[3-[(3-chloro-4-methylquinolin-2-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
SMILESCc1c(Cl)c(CSc2nnc(-c3ccco3)n2CCC(N)=O)nc2ccccc12
InChIInChI=1S/C20H18ClN5O2S/c1-12-13-5-2-3-6-14(13)23-15(18(12)21)11-29-20-25-24-19(16-7-4-10-28-16)26(20)9-8-17(22)27/h2-7,10H,8-9,11H2,1H3,(H2,22,27)
InChIKeyHEFMGXDLYZVRKY-UHFFFAOYSA-N
MW427.92 g/mol
LogP4.22
Rot. Bonds7

About 3-[3-[(3-chloro-4-methylquinolin-2-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide

3-[3-[(3-chloro-4-methylquinolin-2-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide (PubChem CID 36884588) has the molecular formula C20H18ClN5O2S and a molecular weight of 427.92 g/mol. Its IUPAC name is 3-[3-[(3-chloro-4-methylquinolin-2-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

Compound Name3-[3-[(3-chloro-4-methylquinolin-2-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
PubChem CID36884588
Molecular FormulaC20H18ClN5O2S
Molecular Weight427.92 g/mol
Exact Mass427.09
IUPAC Name3-[3-[(3-chloro-4-methylquinolin-2-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
SMILESCc1c(Cl)c(CSc2nnc(-c3ccco3)n2CCC(N)=O)nc2ccccc12
InChIInChI=1S/C20H18ClN5O2S/c1-12-13-5-2-3-6-14(13)23-15(18(12)21)11-29-20-25-24-19(16-7-4-10-28-16)26(20)9-8-17(22)27/h2-7,10H,8-9,11H2,1H3,(H2,22,27)
InChIKeyHEFMGXDLYZVRKY-UHFFFAOYSA-N
XLogP4.22
TPSA99.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.92
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
CID 39537793
3-[3-(furan-2-yl)-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-4-yl]propanamide
CID 36886446
3-[3-(furan-2-yl)-5-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide
CID 24669632
3-[3-(furan-2-yl)-5-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide
CID 39537798
3-[3-(furan-2-yl)-5-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide
CID 33224314
3-[3-(4,4-dimethylpentylsulfanyl)-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
CID 100631910
3-[3-(furan-2-yl)-5-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 33223523
3-[3-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
CID 24630926
3-[3-(furan-2-yl)-5-[(2-methylphenyl)-phenylmethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 55573182
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-(furan-2-yl)-5-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide
CID 48551615
3-[3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
CID 33223774

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3-chloro-4-methylquinolin-2-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide?
The IUPAC name of 3-[3-[(3-chloro-4-methylquinolin-2-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide (CID 36884588) is 3-[3-[(3-chloro-4-methylquinolin-2-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide.
What is the SMILES notation for 3-[3-[(3-chloro-4-methylquinolin-2-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide?
The canonical SMILES for 3-[3-[(3-chloro-4-methylquinolin-2-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide is Cc1c(Cl)c(CSc2nnc(-c3ccco3)n2CCC(N)=O)nc2ccccc12.
What is the InChIKey of 3-[3-[(3-chloro-4-methylquinolin-2-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide?
The InChIKey is HEFMGXDLYZVRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O2S/c1-12-13-5-2-3-6-14(13)23-15(18(12)21)11-29-20-25-24-19(16-7-4-10-28-16)26(20)9-8-17(22)27/h2-7,10H,8-9,11H2,1H3,(H2,22,27).
What are the key properties of 3-[3-[(3-chloro-4-methylquinolin-2-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide?
3-[3-[(3-chloro-4-methylquinolin-2-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide has a molecular weight of 427.92 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3-chloro-4-methylquinolin-2-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 36884588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).