methyl 2-[3-[[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]phenyl]acetate

C20H19ClN4O3 — CID 99580417

IUPACmethyl 2-[3-[[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]phenyl]acetate
SMILESCCc1nc(C(=O)Nc2cccc(CC(=O)OC)c2)nn1-c1ccccc1Cl
InChIInChI=1S/C20H19ClN4O3/c1-3-17-23-19(24-25(17)16-10-5-4-9-15(16)21)20(27)22-14-8-6-7-13(11-14)12-18(26)28-2/h4-11H,3,12H2,1-2H3,(H,22,27)
InChIKeyAVWCUHITYBTJIB-UHFFFAOYSA-N
MW398.85 g/mol
LogP3.45
Rot. Bonds6

About methyl 2-[3-[[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]phenyl]acetate

methyl 2-[3-[[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]phenyl]acetate (PubChem CID 99580417) has the molecular formula C20H19ClN4O3 and a molecular weight of 398.85 g/mol. Its IUPAC name is methyl 2-[3-[[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]phenyl]acetate
PubChem CID99580417
Molecular FormulaC20H19ClN4O3
Molecular Weight398.85 g/mol
Exact Mass398.11
IUPAC Namemethyl 2-[3-[[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]phenyl]acetate
SMILESCCc1nc(C(=O)Nc2cccc(CC(=O)OC)c2)nn1-c1ccccc1Cl
InChIInChI=1S/C20H19ClN4O3/c1-3-17-23-19(24-25(17)16-10-5-4-9-15(16)21)20(27)22-14-8-6-7-13(11-14)12-18(26)28-2/h4-11H,3,12H2,1-2H3,(H,22,27)
InChIKeyAVWCUHITYBTJIB-UHFFFAOYSA-N
XLogP3.45
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[3-[[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]phenyl]acetate with MolForge

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Related Compounds

1-(2-chlorophenyl)-N-(4-ethylphenyl)-5-phenyl-1,2,4-triazole-3-carboxamide
CID 50745606
1-(2-chlorophenyl)-5-ethyl-N-(3-hydroxybutyl)-1,2,4-triazole-3-carboxamide
CID 111428960
3-[[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-3-phenylpropanoic acid
CID 71269064
1-(2-chlorophenyl)-5-ethyl-N-(oxan-4-yl)-1,2,4-triazole-3-carboxamide
CID 71934956
methyl 2-[3-(naphthalene-2-carbonylamino)phenyl]acetate
CID 70091613
1-(2-chlorophenyl)-5-ethyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1,2,4-triazole-3-carboxamide
CID 120948347
N-(2-aminoethyl)-1-(2-chlorophenyl)-5-propyl-1,2,4-triazole-3-carboxamide;hydrochloride
CID 119385059
1-(2-chlorophenyl)-N-[2-(dimethylamino)-2-oxoethyl]-N,5-diethyl-1,2,4-triazole-3-carboxamide
CID 51129452
ethyl 3-[[1-(2-chlorophenyl)-5-methyltriazole-4-carbonyl]amino]benzoate
CID 16648450
1-(2-chlorophenyl)-5-methyl-N-(1-methyl-6-oxo-3-pyridinyl)-1,2,4-triazole-3-carboxamide
CID 51099047
methyl 2-[3-[(1-methylbenzimidazol-2-yl)methylamino]phenyl]acetate
CID 75518351
1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid
CID 43652653

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]phenyl]acetate?
The IUPAC name of methyl 2-[3-[[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]phenyl]acetate (CID 99580417) is methyl 2-[3-[[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]phenyl]acetate is CCc1nc(C(=O)Nc2cccc(CC(=O)OC)c2)nn1-c1ccccc1Cl.
What is the InChIKey of methyl 2-[3-[[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]phenyl]acetate?
The InChIKey is AVWCUHITYBTJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O3/c1-3-17-23-19(24-25(17)16-10-5-4-9-15(16)21)20(27)22-14-8-6-7-13(11-14)12-18(26)28-2/h4-11H,3,12H2,1-2H3,(H,22,27).
What are the key properties of methyl 2-[3-[[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]phenyl]acetate?
methyl 2-[3-[[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]phenyl]acetate has a molecular weight of 398.85 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]phenyl]acetate is sourced from PubChem (CID 99580417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).