2-[[5-(5-chloro-1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide

C21H18Cl2N4O3S — CID 126361720

IUPAC2-[[5-(5-chloro-1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1-c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C21H18Cl2N4O3S/c1-3-27-20(18-9-12-8-13(22)4-6-16(12)30-18)25-26-21(27)31-11-19(28)24-15-10-14(23)5-7-17(15)29-2/h4-10H,3,11H2,1-2H3,(H,24,28)
InChIKeyGIFAXPNYEBDEFI-UHFFFAOYSA-N
MW477.37 g/mol
LogP5.76
Rot. Bonds7

About 2-[[5-(5-chloro-1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide

2-[[5-(5-chloro-1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide (PubChem CID 126361720) has the molecular formula C21H18Cl2N4O3S and a molecular weight of 477.37 g/mol. Its IUPAC name is 2-[[5-(5-chloro-1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(5-chloro-1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
PubChem CID126361720
Molecular FormulaC21H18Cl2N4O3S
Molecular Weight477.37 g/mol
Exact Mass476.05
IUPAC Name2-[[5-(5-chloro-1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1-c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C21H18Cl2N4O3S/c1-3-27-20(18-9-12-8-13(22)4-6-16(12)30-18)25-26-21(27)31-11-19(28)24-15-10-14(23)5-7-17(15)29-2/h4-10H,3,11H2,1-2H3,(H,24,28)
InChIKeyGIFAXPNYEBDEFI-UHFFFAOYSA-N
XLogP5.76
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.37
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(5-chloro-1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 126347739
2-[[5-(1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 18774471
N-(2,5-dichlorophenyl)-2-[[4-ethyl-5-(7-methoxy-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1021806
N-(5-chloro-2-methoxyphenyl)-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17301751
N-(5-chloro-2-methoxyphenyl)-2-[[5-(2,4-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17301289
2-[[5-(1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-fluorophenyl)acetamide
CID 17019444
N-(5-chloro-2-methoxyphenyl)-2-[[4-ethyl-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16880453
N-(5-chloro-2-methoxyphenyl)-2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3920956
2-[[5-(5-chloro-1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 124549101
N-(5-chloro-2-methoxyphenyl)-2-[[5-(furan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19724411
2-[[5-(5-bromo-1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 126359678
2-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 19731659

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-chloro-1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide?
The IUPAC name of 2-[[5-(5-chloro-1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide (CID 126361720) is 2-[[5-(5-chloro-1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[5-(5-chloro-1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[5-(5-chloro-1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide is CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1-c1cc2cc(Cl)ccc2o1.
What is the InChIKey of 2-[[5-(5-chloro-1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide?
The InChIKey is GIFAXPNYEBDEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N4O3S/c1-3-27-20(18-9-12-8-13(22)4-6-16(12)30-18)25-26-21(27)31-11-19(28)24-15-10-14(23)5-7-17(15)29-2/h4-10H,3,11H2,1-2H3,(H,24,28).
What are the key properties of 2-[[5-(5-chloro-1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide?
2-[[5-(5-chloro-1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide has a molecular weight of 477.37 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(5-chloro-1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide is sourced from PubChem (CID 126361720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).