methyl 2-[[4-ethyl-5-[4-[(2-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate

C21H22N4O3S — CID 5020969

IUPACmethyl 2-[[4-ethyl-5-[4-[(2-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCn1c(SCC(=O)OC)nnc1-c1ccc(NC(=O)c2ccccc2C)cc1
InChIInChI=1S/C21H22N4O3S/c1-4-25-19(23-24-21(25)29-13-18(26)28-3)15-9-11-16(12-10-15)22-20(27)17-8-6-5-7-14(17)2/h5-12H,4,13H2,1-3H3,(H,22,27)
InChIKeySTGSLHAJEZTVQE-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.79
Rot. Bonds7

About methyl 2-[[4-ethyl-5-[4-[(2-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate

methyl 2-[[4-ethyl-5-[4-[(2-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 5020969) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is methyl 2-[[4-ethyl-5-[4-[(2-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-ethyl-5-[4-[(2-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID5020969
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Namemethyl 2-[[4-ethyl-5-[4-[(2-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCn1c(SCC(=O)OC)nnc1-c1ccc(NC(=O)c2ccccc2C)cc1
InChIInChI=1S/C21H22N4O3S/c1-4-25-19(23-24-21(25)29-13-18(26)28-3)15-9-11-16(12-10-15)22-20(27)17-8-6-5-7-14(17)2/h5-12H,4,13H2,1-3H3,(H,22,27)
InChIKeySTGSLHAJEZTVQE-UHFFFAOYSA-N
XLogP3.79
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[4-ethyl-5-[4-[(2-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[5-(4-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 8708304
2-[[4-methyl-5-[4-[(2-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 21212404
methyl 2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 3149078
methyl 2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 6467002
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1301033
N-(3,4-dimethylphenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 996620
2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 19729660
2-[[5-(4-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 92645314
2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 19729650
methyl 3-[4-[(2-methylbenzoyl)amino]anilino]-3-oxopropanoate
CID 28638140
[4-(thiophene-2-carbonylamino)phenyl] 2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 32981950
N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 126362951

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-ethyl-5-[4-[(2-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[4-ethyl-5-[4-[(2-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 5020969) is methyl 2-[[4-ethyl-5-[4-[(2-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[4-ethyl-5-[4-[(2-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[4-ethyl-5-[4-[(2-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is CCn1c(SCC(=O)OC)nnc1-c1ccc(NC(=O)c2ccccc2C)cc1.
What is the InChIKey of methyl 2-[[4-ethyl-5-[4-[(2-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is STGSLHAJEZTVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-4-25-19(23-24-21(25)29-13-18(26)28-3)15-9-11-16(12-10-15)22-20(27)17-8-6-5-7-14(17)2/h5-12H,4,13H2,1-3H3,(H,22,27).
What are the key properties of methyl 2-[[4-ethyl-5-[4-[(2-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
methyl 2-[[4-ethyl-5-[4-[(2-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 410.50 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-ethyl-5-[4-[(2-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 5020969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).