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

C23H22N4O4S2 — CID 39537798

IUPAC3-[3-(furan-2-yl)-5-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide
SMILESCc1ccc(S(=O)(=O)c2ccc(CSc3nnc(-c4ccco4)n3CCC(N)=O)cc2)cc1
InChIInChI=1S/C23H22N4O4S2/c1-16-4-8-18(9-5-16)33(29,30)19-10-6-17(7-11-19)15-32-23-26-25-22(20-3-2-14-31-20)27(23)13-12-21(24)28/h2-11,14H,12-13,15H2,1H3,(H2,24,28)
InChIKeyMGMUWVDZOVLSSQ-UHFFFAOYSA-N
MW482.59 g/mol
LogP3.85
Rot. Bonds9

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

3-[3-(furan-2-yl)-5-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide (PubChem CID 39537798) has the molecular formula C23H22N4O4S2 and a molecular weight of 482.59 g/mol. Its IUPAC name is 3-[3-(furan-2-yl)-5-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

Compound Name3-[3-(furan-2-yl)-5-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide
PubChem CID39537798
Molecular FormulaC23H22N4O4S2
Molecular Weight482.59 g/mol
Exact Mass482.11
IUPAC Name3-[3-(furan-2-yl)-5-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide
SMILESCc1ccc(S(=O)(=O)c2ccc(CSc3nnc(-c4ccco4)n3CCC(N)=O)cc2)cc1
InChIInChI=1S/C23H22N4O4S2/c1-16-4-8-18(9-5-16)33(29,30)19-10-6-17(7-11-19)15-32-23-26-25-22(20-3-2-14-31-20)27(23)13-12-21(24)28/h2-11,14H,12-13,15H2,1H3,(H2,24,28)
InChIKeyMGMUWVDZOVLSSQ-UHFFFAOYSA-N
XLogP3.85
TPSA121.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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-(furan-2-yl)-5-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide
CID 24669632
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-(4,4-dimethylpentylsulfanyl)-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
CID 100631910
3-[(4-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-propyl-1,2,4-triazole
CID 19724331
3-[3-[(3-chloro-4-methylquinolin-2-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
CID 36884588
4-benzyl-3-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole
CID 112802870
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-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
CID 24630926

Frequently Asked Questions

What is the IUPAC name of 3-[3-(furan-2-yl)-5-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide?
The IUPAC name of 3-[3-(furan-2-yl)-5-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide (CID 39537798) is 3-[3-(furan-2-yl)-5-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide.
What is the SMILES notation for 3-[3-(furan-2-yl)-5-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide?
The canonical SMILES for 3-[3-(furan-2-yl)-5-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide is Cc1ccc(S(=O)(=O)c2ccc(CSc3nnc(-c4ccco4)n3CCC(N)=O)cc2)cc1.
What is the InChIKey of 3-[3-(furan-2-yl)-5-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide?
The InChIKey is MGMUWVDZOVLSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4S2/c1-16-4-8-18(9-5-16)33(29,30)19-10-6-17(7-11-19)15-32-23-26-25-22(20-3-2-14-31-20)27(23)13-12-21(24)28/h2-11,14H,12-13,15H2,1H3,(H2,24,28).
What are the key properties of 3-[3-(furan-2-yl)-5-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide?
3-[3-(furan-2-yl)-5-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide has a molecular weight of 482.59 g/mol, XLogP of 3.85, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(furan-2-yl)-5-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 39537798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).