methyl 5-amino-1-[2-(2-ethylanilino)-2-oxoethyl]triazole-4-carboxylate

C14H17N5O3 — CID 4610935

IUPACmethyl 5-amino-1-[2-(2-ethylanilino)-2-oxoethyl]triazole-4-carboxylate
SMILESCCc1ccccc1NC(=O)Cn1nnc(C(=O)OC)c1N
InChIInChI=1S/C14H17N5O3/c1-3-9-6-4-5-7-10(9)16-11(20)8-19-13(15)12(17-18-19)14(21)22-2/h4-7H,3,8,15H2,1-2H3,(H,16,20)
InChIKeyLSLFJCRCPGKZDW-UHFFFAOYSA-N
MW303.32 g/mol
LogP0.85
Rot. Bonds5

About methyl 5-amino-1-[2-(2-ethylanilino)-2-oxoethyl]triazole-4-carboxylate

methyl 5-amino-1-[2-(2-ethylanilino)-2-oxoethyl]triazole-4-carboxylate (PubChem CID 4610935) has the molecular formula C14H17N5O3 and a molecular weight of 303.32 g/mol. Its IUPAC name is methyl 5-amino-1-[2-(2-ethylanilino)-2-oxoethyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-1-[2-(2-ethylanilino)-2-oxoethyl]triazole-4-carboxylate
PubChem CID4610935
Molecular FormulaC14H17N5O3
Molecular Weight303.32 g/mol
Exact Mass303.13
IUPAC Namemethyl 5-amino-1-[2-(2-ethylanilino)-2-oxoethyl]triazole-4-carboxylate
SMILESCCc1ccccc1NC(=O)Cn1nnc(C(=O)OC)c1N
InChIInChI=1S/C14H17N5O3/c1-3-9-6-4-5-7-10(9)16-11(20)8-19-13(15)12(17-18-19)14(21)22-2/h4-7H,3,8,15H2,1-2H3,(H,16,20)
InChIKeyLSLFJCRCPGKZDW-UHFFFAOYSA-N
XLogP0.85
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-1-[2-(2-ethylanilino)-2-oxoethyl]triazole-4-carboxylate?
The IUPAC name of methyl 5-amino-1-[2-(2-ethylanilino)-2-oxoethyl]triazole-4-carboxylate (CID 4610935) is methyl 5-amino-1-[2-(2-ethylanilino)-2-oxoethyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-1-[2-(2-ethylanilino)-2-oxoethyl]triazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-1-[2-(2-ethylanilino)-2-oxoethyl]triazole-4-carboxylate is CCc1ccccc1NC(=O)Cn1nnc(C(=O)OC)c1N.
What is the InChIKey of methyl 5-amino-1-[2-(2-ethylanilino)-2-oxoethyl]triazole-4-carboxylate?
The InChIKey is LSLFJCRCPGKZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O3/c1-3-9-6-4-5-7-10(9)16-11(20)8-19-13(15)12(17-18-19)14(21)22-2/h4-7H,3,8,15H2,1-2H3,(H,16,20).
What are the key properties of methyl 5-amino-1-[2-(2-ethylanilino)-2-oxoethyl]triazole-4-carboxylate?
methyl 5-amino-1-[2-(2-ethylanilino)-2-oxoethyl]triazole-4-carboxylate has a molecular weight of 303.32 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-1-[2-(2-ethylanilino)-2-oxoethyl]triazole-4-carboxylate is sourced from PubChem (CID 4610935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).