ethyl N-[2-[2-(4-aminobenzimidazol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate

C14H15N7O3 — CID 112523150

IUPACethyl N-[2-[2-(4-aminobenzimidazol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate
SMILESCCOC(=O)Nc1cnn(CC(=O)n2cnc3c(N)cccc32)n1
InChIInChI=1S/C14H15N7O3/c1-2-24-14(23)18-11-6-17-21(19-11)7-12(22)20-8-16-13-9(15)4-3-5-10(13)20/h3-6,8H,2,7,15H2,1H3,(H,18,19,23)
InChIKeyMLQUFFALQSQXQA-UHFFFAOYSA-N
MW329.32 g/mol
LogP1.12
Rot. Bonds4

About ethyl N-[2-[2-(4-aminobenzimidazol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate

ethyl N-[2-[2-(4-aminobenzimidazol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate (PubChem CID 112523150) has the molecular formula C14H15N7O3 and a molecular weight of 329.32 g/mol. Its IUPAC name is ethyl N-[2-[2-(4-aminobenzimidazol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[2-(4-aminobenzimidazol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate
PubChem CID112523150
Molecular FormulaC14H15N7O3
Molecular Weight329.32 g/mol
Exact Mass329.12
IUPAC Nameethyl N-[2-[2-(4-aminobenzimidazol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate
SMILESCCOC(=O)Nc1cnn(CC(=O)n2cnc3c(N)cccc32)n1
InChIInChI=1S/C14H15N7O3/c1-2-24-14(23)18-11-6-17-21(19-11)7-12(22)20-8-16-13-9(15)4-3-5-10(13)20/h3-6,8H,2,7,15H2,1H3,(H,18,19,23)
InChIKeyMLQUFFALQSQXQA-UHFFFAOYSA-N
XLogP1.12
TPSA129.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[2-[2-(4-aminoindol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate
CID 112526365
ethyl N-[2-(2-amino-2-oxoethyl)triazol-4-yl]carbamate
CID 112520587
ethyl N-[2-(2-oxo-2-pyrrolidin-1-ylethyl)triazol-4-yl]carbamate
CID 112530460
ethyl N-[2-[2-(2,3-dimethylanilino)-2-oxoethyl]triazol-4-yl]carbamate
CID 112522584
N-[2-[2-(7-aminoindol-1-yl)-2-oxoethyl]triazol-4-yl]acetamide
CID 112526659
methyl N-[2-[2-(7-amino-2-oxo-1,3-benzoxazol-3-yl)-2-oxoethyl]triazol-4-yl]carbamate
CID 112522812
ethyl N-[2-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]triazol-4-yl]carbamate
CID 112531278
ethyl N-[2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate
CID 112532265
methyl 1-[2-[4-(ethoxycarbonylamino)triazol-2-yl]acetyl]piperidine-4-carboxylate
CID 112531700
ethyl N-[2-[2-(1H-indol-4-ylamino)-2-oxoethyl]triazol-4-yl]carbamate
CID 112526366
ethyl N-[2-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]triazol-4-yl]carbamate
CID 112522203
ethyl 2-[4-[(2-phenoxyacetyl)amino]triazol-2-yl]acetate
CID 112535524

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[2-(4-aminobenzimidazol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate?
The IUPAC name of ethyl N-[2-[2-(4-aminobenzimidazol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate (CID 112523150) is ethyl N-[2-[2-(4-aminobenzimidazol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate.
What is the SMILES notation for ethyl N-[2-[2-(4-aminobenzimidazol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate?
The canonical SMILES for ethyl N-[2-[2-(4-aminobenzimidazol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate is CCOC(=O)Nc1cnn(CC(=O)n2cnc3c(N)cccc32)n1.
What is the InChIKey of ethyl N-[2-[2-(4-aminobenzimidazol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate?
The InChIKey is MLQUFFALQSQXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N7O3/c1-2-24-14(23)18-11-6-17-21(19-11)7-12(22)20-8-16-13-9(15)4-3-5-10(13)20/h3-6,8H,2,7,15H2,1H3,(H,18,19,23).
What are the key properties of ethyl N-[2-[2-(4-aminobenzimidazol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate?
ethyl N-[2-[2-(4-aminobenzimidazol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate has a molecular weight of 329.32 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[2-(4-aminobenzimidazol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate is sourced from PubChem (CID 112523150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).