ethyl N-(3-phenyloxatriazol-3-ium-5-yl)carbamate

C10H11N4O3+ — CID 10014241

IUPACethyl N-(3-phenyloxatriazol-3-ium-5-yl)carbamate
SMILESCCOC(=O)Nc1n[n+](-c2ccccc2)no1
InChIInChI=1S/C10H10N4O3/c1-2-16-10(15)11-9-12-14(13-17-9)8-6-4-3-5-7-8/h3-7H,2H2,1H3/p+1
InChIKeyAAHSLTAPXNVIJQ-UHFFFAOYSA-O
MW235.22 g/mol
LogP0.91
Rot. Bonds3

About ethyl N-(3-phenyloxatriazol-3-ium-5-yl)carbamate

ethyl N-(3-phenyloxatriazol-3-ium-5-yl)carbamate (PubChem CID 10014241) has the molecular formula C10H11N4O3+ and a molecular weight of 235.22 g/mol. Its IUPAC name is ethyl N-(3-phenyloxatriazol-3-ium-5-yl)carbamate.

Molecular Properties

Compound Nameethyl N-(3-phenyloxatriazol-3-ium-5-yl)carbamate
PubChem CID10014241
Molecular FormulaC10H11N4O3+
Molecular Weight235.22 g/mol
Exact Mass235.08
IUPAC Nameethyl N-(3-phenyloxatriazol-3-ium-5-yl)carbamate
SMILESCCOC(=O)Nc1n[n+](-c2ccccc2)no1
InChIInChI=1S/C10H10N4O3/c1-2-16-10(15)11-9-12-14(13-17-9)8-6-4-3-5-7-8/h3-7H,2H2,1H3/p+1
InChIKeyAAHSLTAPXNVIJQ-UHFFFAOYSA-O
XLogP0.91
TPSA81.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.22
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethyl N-(3-methyl-4-phenyl-1,2-oxazol-5-yl)carbamate
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ethyl N-[3-(ethoxycarbonylamino)phenyl]carbamate
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[3-(ethoxycarbonylamino)phenyl]carbamic acid
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ethyl N-(5-bromo-6-oxo-4-phenyl-1H-pyrimidin-2-yl)carbamate
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ethyl N-(3H-imidazo[4,5-c]quinolin-4-yl)carbamate
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Frequently Asked Questions

What is the IUPAC name of ethyl N-(3-phenyloxatriazol-3-ium-5-yl)carbamate?
The IUPAC name of ethyl N-(3-phenyloxatriazol-3-ium-5-yl)carbamate (CID 10014241) is ethyl N-(3-phenyloxatriazol-3-ium-5-yl)carbamate.
What is the SMILES notation for ethyl N-(3-phenyloxatriazol-3-ium-5-yl)carbamate?
The canonical SMILES for ethyl N-(3-phenyloxatriazol-3-ium-5-yl)carbamate is CCOC(=O)Nc1n[n+](-c2ccccc2)no1.
What is the InChIKey of ethyl N-(3-phenyloxatriazol-3-ium-5-yl)carbamate?
The InChIKey is AAHSLTAPXNVIJQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H10N4O3/c1-2-16-10(15)11-9-12-14(13-17-9)8-6-4-3-5-7-8/h3-7H,2H2,1H3/p+1.
What are the key properties of ethyl N-(3-phenyloxatriazol-3-ium-5-yl)carbamate?
ethyl N-(3-phenyloxatriazol-3-ium-5-yl)carbamate has a molecular weight of 235.22 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(3-phenyloxatriazol-3-ium-5-yl)carbamate is sourced from PubChem (CID 10014241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).