4-[[5-(4-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

C20H19N4O3S- — CID 8708382

IUPAC4-[[5-(4-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
SMILESCCn1c(SCc2ccc(C(=O)[O-])cc2)nnc1-c1ccc(NC(C)=O)cc1
InChIInChI=1S/C20H20N4O3S/c1-3-24-18(15-8-10-17(11-9-15)21-13(2)25)22-23-20(24)28-12-14-4-6-16(7-5-14)19(26)27/h4-11H,3,12H2,1-2H3,(H,21,25)(H,26,27)/p-1
InChIKeyNXBNQHYTJITLEA-UHFFFAOYSA-M
MW395.46 g/mol
LogP2.58
Rot. Bonds7

About 4-[[5-(4-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

4-[[5-(4-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate (PubChem CID 8708382) has the molecular formula C20H19N4O3S- and a molecular weight of 395.46 g/mol. Its IUPAC name is 4-[[5-(4-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Name4-[[5-(4-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
PubChem CID8708382
Molecular FormulaC20H19N4O3S-
Molecular Weight395.46 g/mol
Exact Mass395.12
IUPAC Name4-[[5-(4-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
SMILESCCn1c(SCc2ccc(C(=O)[O-])cc2)nnc1-c1ccc(NC(C)=O)cc1
InChIInChI=1S/C20H20N4O3S/c1-3-24-18(15-8-10-17(11-9-15)21-13(2)25)22-23-20(24)28-12-14-4-6-16(7-5-14)19(26)27/h4-11H,3,12H2,1-2H3,(H,21,25)(H,26,27)/p-1
InChIKeyNXBNQHYTJITLEA-UHFFFAOYSA-M
XLogP2.58
TPSA99.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[5-(4-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate with MolForge

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Related Compounds

N-[4-[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]phenyl]acetamide
CID 3327916
N-[4-[4-ethyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]phenyl]acetamide
CID 8707887
4-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 7951794
ethyl 2-[[5-(4-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 8708304
4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 17448128
methyl 4-[[5-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 57464227
N-[4-[5-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]phenyl]acetamide
CID 92645326
2-[[5-(4-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 92645314
2-[[5-(4-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-3-methylphenyl)acetamide
CID 92645312
N-(4-ethylphenyl)-2-[[4-ethyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 71006126
2-[[4-ethyl-5-(6-fluoro-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 71006336
methyl 4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 78763353

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The IUPAC name of 4-[[5-(4-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate (CID 8708382) is 4-[[5-(4-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for 4-[[5-(4-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The canonical SMILES for 4-[[5-(4-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate is CCn1c(SCc2ccc(C(=O)[O-])cc2)nnc1-c1ccc(NC(C)=O)cc1.
What is the InChIKey of 4-[[5-(4-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The InChIKey is NXBNQHYTJITLEA-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H20N4O3S/c1-3-24-18(15-8-10-17(11-9-15)21-13(2)25)22-23-20(24)28-12-14-4-6-16(7-5-14)19(26)27/h4-11H,3,12H2,1-2H3,(H,21,25)(H,26,27)/p-1.
What are the key properties of 4-[[5-(4-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
4-[[5-(4-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate has a molecular weight of 395.46 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 8708382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).