ethyl 2-[4-(1,3-benzodioxole-5-carbonylamino)triazol-2-yl]acetate

C14H14N4O5 — CID 112535490

IUPACethyl 2-[4-(1,3-benzodioxole-5-carbonylamino)triazol-2-yl]acetate
SMILESCCOC(=O)Cn1ncc(NC(=O)c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C14H14N4O5/c1-2-21-13(19)7-18-15-6-12(17-18)16-14(20)9-3-4-10-11(5-9)23-8-22-10/h3-6H,2,7-8H2,1H3,(H,16,17,20)
InChIKeyAJWZGQZSYPUKOV-UHFFFAOYSA-N
MW318.29 g/mol
LogP0.82
Rot. Bonds5

About ethyl 2-[4-(1,3-benzodioxole-5-carbonylamino)triazol-2-yl]acetate

ethyl 2-[4-(1,3-benzodioxole-5-carbonylamino)triazol-2-yl]acetate (PubChem CID 112535490) has the molecular formula C14H14N4O5 and a molecular weight of 318.29 g/mol. Its IUPAC name is ethyl 2-[4-(1,3-benzodioxole-5-carbonylamino)triazol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(1,3-benzodioxole-5-carbonylamino)triazol-2-yl]acetate
PubChem CID112535490
Molecular FormulaC14H14N4O5
Molecular Weight318.29 g/mol
Exact Mass318.10
IUPAC Nameethyl 2-[4-(1,3-benzodioxole-5-carbonylamino)triazol-2-yl]acetate
SMILESCCOC(=O)Cn1ncc(NC(=O)c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C14H14N4O5/c1-2-21-13(19)7-18-15-6-12(17-18)16-14(20)9-3-4-10-11(5-9)23-8-22-10/h3-6H,2,7-8H2,1H3,(H,16,17,20)
InChIKeyAJWZGQZSYPUKOV-UHFFFAOYSA-N
XLogP0.82
TPSA104.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-[4-[(3-methoxybenzoyl)amino]triazol-2-yl]acetate
CID 112535456
ethyl N-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]triazol-4-yl]carbamate
CID 112522070
N-(5-methyl-2-pyridinyl)-1,3-benzodioxole-5-carboxamide
CID 669665
ethyl 4-[6-(1,3-benzodioxole-5-carbonylamino)pyridazin-3-yl]piperazine-1-carboxylate
CID 113043599
ethyl 2-[[2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate
CID 24891926
N-(5-chloro-2-pyridinyl)-1,3-benzodioxole-5-carboxamide
CID 952845
N-(5-phenyl-2-pyridinyl)-1,3-benzodioxole-5-carboxamide
CID 75493566
N-[6-(pentylamino)pyridazin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 113044676
N-[4-(aminomethyl)-1-methylpyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
CID 104592677
ethyl 2-(1,3-benzodioxole-5-carbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 673523
N-(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)-1,3-benzodioxole-5-carboxamide
CID 673535
N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 847128

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(1,3-benzodioxole-5-carbonylamino)triazol-2-yl]acetate?
The IUPAC name of ethyl 2-[4-(1,3-benzodioxole-5-carbonylamino)triazol-2-yl]acetate (CID 112535490) is ethyl 2-[4-(1,3-benzodioxole-5-carbonylamino)triazol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(1,3-benzodioxole-5-carbonylamino)triazol-2-yl]acetate?
The canonical SMILES for ethyl 2-[4-(1,3-benzodioxole-5-carbonylamino)triazol-2-yl]acetate is CCOC(=O)Cn1ncc(NC(=O)c2ccc3c(c2)OCO3)n1.
What is the InChIKey of ethyl 2-[4-(1,3-benzodioxole-5-carbonylamino)triazol-2-yl]acetate?
The InChIKey is AJWZGQZSYPUKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O5/c1-2-21-13(19)7-18-15-6-12(17-18)16-14(20)9-3-4-10-11(5-9)23-8-22-10/h3-6H,2,7-8H2,1H3,(H,16,17,20).
What are the key properties of ethyl 2-[4-(1,3-benzodioxole-5-carbonylamino)triazol-2-yl]acetate?
ethyl 2-[4-(1,3-benzodioxole-5-carbonylamino)triazol-2-yl]acetate has a molecular weight of 318.29 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(1,3-benzodioxole-5-carbonylamino)triazol-2-yl]acetate is sourced from PubChem (CID 112535490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).