N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H23ClN4O4S2 — CID 46627343

IUPACN-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(CC2CCS(=O)(=O)C2)nnc1SCC(=O)NCc1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C21H23ClN4O4S2/c1-26-19(10-14-8-9-32(28,29)13-14)24-25-21(26)31-12-20(27)23-11-17-6-7-18(30-17)15-2-4-16(22)5-3-15/h2-7,14H,8-13H2,1H3,(H,23,27)
InChIKeyDUMFIBNBBWRGCY-UHFFFAOYSA-N
MW495.03 g/mol
LogP3.11
Rot. Bonds8

About N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 46627343) has the molecular formula C21H23ClN4O4S2 and a molecular weight of 495.03 g/mol. Its IUPAC name is N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID46627343
Molecular FormulaC21H23ClN4O4S2
Molecular Weight495.03 g/mol
Exact Mass494.08
IUPAC NameN-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(CC2CCS(=O)(=O)C2)nnc1SCC(=O)NCc1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C21H23ClN4O4S2/c1-26-19(10-14-8-9-32(28,29)13-14)24-25-21(26)31-12-20(27)23-11-17-6-7-18(30-17)15-2-4-16(22)5-3-15/h2-7,14H,8-13H2,1H3,(H,23,27)
InChIKeyDUMFIBNBBWRGCY-UHFFFAOYSA-N
XLogP3.11
TPSA107.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.03
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide
CID 55424660
N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46822647
1-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 9379706
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41249424
3-[[5-[2-(4-chlorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
CID 78677976
N-(2-bromo-4,6-difluorophenyl)-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46670310
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46627541
3-[[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
CID 51237041
2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 41167185
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 9379717
1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 9379716
1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 9379718

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 46627343) is N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cn1c(CC2CCS(=O)(=O)C2)nnc1SCC(=O)NCc1ccc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is DUMFIBNBBWRGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O4S2/c1-26-19(10-14-8-9-32(28,29)13-14)24-25-21(26)31-12-20(27)23-11-17-6-7-18(30-17)15-2-4-16(22)5-3-15/h2-7,14H,8-13H2,1H3,(H,23,27).
What are the key properties of N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 495.03 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 46627343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).