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

C20H17ClN4O3S — CID 126347349

IUPAC2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(-c3cc4cc(Cl)ccc4o3)n2C)cc1
InChIInChI=1S/C20H17ClN4O3S/c1-25-19(17-10-12-9-13(21)3-8-16(12)28-17)23-24-20(25)29-11-18(26)22-14-4-6-15(27-2)7-5-14/h3-10H,11H2,1-2H3,(H,22,26)
InChIKeyAQKGGOFOKWYHNG-UHFFFAOYSA-N
MW428.90 g/mol
LogP4.62
Rot. Bonds6

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

2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide (PubChem CID 126347349) has the molecular formula C20H17ClN4O3S and a molecular weight of 428.90 g/mol. Its IUPAC name is 2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
PubChem CID126347349
Molecular FormulaC20H17ClN4O3S
Molecular Weight428.90 g/mol
Exact Mass428.07
IUPAC Name2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(-c3cc4cc(Cl)ccc4o3)n2C)cc1
InChIInChI=1S/C20H17ClN4O3S/c1-25-19(17-10-12-9-13(21)3-8-16(12)28-17)23-24-20(25)29-11-18(26)22-14-4-6-15(27-2)7-5-14/h3-10H,11H2,1-2H3,(H,22,26)
InChIKeyAQKGGOFOKWYHNG-UHFFFAOYSA-N
XLogP4.62
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.90
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 126335837
2-[[5-(5-bromo-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 126368923
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
2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide
CID 126351893
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 4021784
2-[[5-(5-chloro-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 126335445
2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 126350194
2-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide
CID 4673840
N-(4-acetamidophenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7813065
2-[[5-(5-bromo-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 126364858
2-[[5-(5-chloro-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 126339679
2-[[5-(5-bromo-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide
CID 3996334

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide (CID 126347349) is 2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CSc2nnc(-c3cc4cc(Cl)ccc4o3)n2C)cc1.
What is the InChIKey of 2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is AQKGGOFOKWYHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O3S/c1-25-19(17-10-12-9-13(21)3-8-16(12)28-17)23-24-20(25)29-11-18(26)22-14-4-6-15(27-2)7-5-14/h3-10H,11H2,1-2H3,(H,22,26).
What are the key properties of 2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 428.90 g/mol, XLogP of 4.62, 6 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-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 126347349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).