propan-2-yl 5-amino-1-(4-ethoxycarbonylphenyl)triazole-4-carboxylate

C15H18N4O4 — CID 94940205

IUPACpropan-2-yl 5-amino-1-(4-ethoxycarbonylphenyl)triazole-4-carboxylate
SMILESCCOC(=O)c1ccc(-n2nnc(C(=O)OC(C)C)c2N)cc1
InChIInChI=1S/C15H18N4O4/c1-4-22-14(20)10-5-7-11(8-6-10)19-13(16)12(17-18-19)15(21)23-9(2)3/h5-9H,4,16H2,1-3H3
InChIKeyYVCVZRIQRGGUSG-UHFFFAOYSA-N
MW318.33 g/mol
LogP1.59
Rot. Bonds5

About propan-2-yl 5-amino-1-(4-ethoxycarbonylphenyl)triazole-4-carboxylate

propan-2-yl 5-amino-1-(4-ethoxycarbonylphenyl)triazole-4-carboxylate (PubChem CID 94940205) has the molecular formula C15H18N4O4 and a molecular weight of 318.33 g/mol. Its IUPAC name is propan-2-yl 5-amino-1-(4-ethoxycarbonylphenyl)triazole-4-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-amino-1-(4-ethoxycarbonylphenyl)triazole-4-carboxylate
PubChem CID94940205
Molecular FormulaC15H18N4O4
Molecular Weight318.33 g/mol
Exact Mass318.13
IUPAC Namepropan-2-yl 5-amino-1-(4-ethoxycarbonylphenyl)triazole-4-carboxylate
SMILESCCOC(=O)c1ccc(-n2nnc(C(=O)OC(C)C)c2N)cc1
InChIInChI=1S/C15H18N4O4/c1-4-22-14(20)10-5-7-11(8-6-10)19-13(16)12(17-18-19)15(21)23-9(2)3/h5-9H,4,16H2,1-3H3
InChIKeyYVCVZRIQRGGUSG-UHFFFAOYSA-N
XLogP1.59
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 5-amino-1-(4-carbamoylphenyl)triazole-4-carboxylate
CID 82195352
ethyl 5-amino-1-(4-tert-butylphenyl)triazole-4-carboxylate
CID 82198156
3-(5-amino-4-propan-2-yloxycarbonyltriazol-1-yl)benzoic acid
CID 82197379
propan-2-yl 1-(4-ethoxycarbonylphenyl)-2,5-dimethylimidazole-4-carboxylate
CID 174586542
ethyl 4-(4-acetyl-5-methyltriazol-1-yl)benzoate
CID 82201484
ethyl 1-(4-acetamidophenyl)-5-aminotriazole-4-carboxylate
CID 17039293
ethyl 5-amino-1-[4-(pyridine-4-carbonylamino)phenyl]triazole-4-carboxylate
CID 17039291
propan-2-yl 5-amino-1-(2-propoxyphenyl)triazole-4-carboxylate
CID 82199508
methyl 5-amino-1-(4-aminophenyl)triazole-4-carboxylate
CID 13135877
ethyl 4-(5-amino-3-propan-2-ylpyrazol-1-yl)benzoate
CID 58945244
propan-2-yl 5-amino-1-(2-methyl-5-nitrophenyl)triazole-4-carboxylate
CID 82197748
ethyl 4-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)benzoate
CID 20888090

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-amino-1-(4-ethoxycarbonylphenyl)triazole-4-carboxylate?
The IUPAC name of propan-2-yl 5-amino-1-(4-ethoxycarbonylphenyl)triazole-4-carboxylate (CID 94940205) is propan-2-yl 5-amino-1-(4-ethoxycarbonylphenyl)triazole-4-carboxylate.
What is the SMILES notation for propan-2-yl 5-amino-1-(4-ethoxycarbonylphenyl)triazole-4-carboxylate?
The canonical SMILES for propan-2-yl 5-amino-1-(4-ethoxycarbonylphenyl)triazole-4-carboxylate is CCOC(=O)c1ccc(-n2nnc(C(=O)OC(C)C)c2N)cc1.
What is the InChIKey of propan-2-yl 5-amino-1-(4-ethoxycarbonylphenyl)triazole-4-carboxylate?
The InChIKey is YVCVZRIQRGGUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O4/c1-4-22-14(20)10-5-7-11(8-6-10)19-13(16)12(17-18-19)15(21)23-9(2)3/h5-9H,4,16H2,1-3H3.
What are the key properties of propan-2-yl 5-amino-1-(4-ethoxycarbonylphenyl)triazole-4-carboxylate?
propan-2-yl 5-amino-1-(4-ethoxycarbonylphenyl)triazole-4-carboxylate has a molecular weight of 318.33 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-amino-1-(4-ethoxycarbonylphenyl)triazole-4-carboxylate is sourced from PubChem (CID 94940205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).