2H-triazol-4-ylmethylcarbamoyl pyrrolidine-1-carboperoxoate

C9H13N5O4 — CID 176952310

IUPAC2H-triazol-4-ylmethylcarbamoyl pyrrolidine-1-carboperoxoate
SMILESO=C(NCc1cn[nH]n1)OOC(=O)N1CCCC1
InChIInChI=1S/C9H13N5O4/c15-8(10-5-7-6-11-13-12-7)17-18-9(16)14-3-1-2-4-14/h6H,1-5H2,(H,10,15)(H,11,12,13)
InChIKeyDBMUVILEWBBXAP-UHFFFAOYSA-N
MW255.23 g/mol
LogP0.18
Rot. Bonds2

About 2H-triazol-4-ylmethylcarbamoyl pyrrolidine-1-carboperoxoate

2H-triazol-4-ylmethylcarbamoyl pyrrolidine-1-carboperoxoate (PubChem CID 176952310) has the molecular formula C9H13N5O4 and a molecular weight of 255.23 g/mol. Its IUPAC name is 2H-triazol-4-ylmethylcarbamoyl pyrrolidine-1-carboperoxoate.

Molecular Properties

Compound Name2H-triazol-4-ylmethylcarbamoyl pyrrolidine-1-carboperoxoate
PubChem CID176952310
Molecular FormulaC9H13N5O4
Molecular Weight255.23 g/mol
Exact Mass255.10
IUPAC Name2H-triazol-4-ylmethylcarbamoyl pyrrolidine-1-carboperoxoate
SMILESO=C(NCc1cn[nH]n1)OOC(=O)N1CCCC1
InChIInChI=1S/C9H13N5O4/c15-8(10-5-7-6-11-13-12-7)17-18-9(16)14-3-1-2-4-14/h6H,1-5H2,(H,10,15)(H,11,12,13)
InChIKeyDBMUVILEWBBXAP-UHFFFAOYSA-N
XLogP0.18
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

N-(2H-triazol-4-ylmethyl)cyclopent-3-ene-1-carboxamide
CID 131204421
2-pyrrolidin-1-yl-N-(2H-triazol-4-ylmethyl)pyridine-3-carboxamide
CID 75512496
azocan-1-yl(2H-triazol-4-yl)methanone
CID 47335062
N-(2-oxo-2-piperidin-1-ylethyl)-2H-triazole-4-carboxamide
CID 112686233
4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-(2H-triazol-4-ylmethyl)cyclohexane-1-carboxamide
CID 118248281
N-(2H-triazol-4-ylmethyl)-1H-pyrazole-5-carboxamide
CID 130942246
1-(5-methyl-2-pyridinyl)-N-(2H-triazol-4-ylmethyl)piperidine-4-carboxamide
CID 75494567
2-[(2S)-1-methylpiperidin-2-yl]-N-[2-(2H-triazol-4-yl)ethyl]acetamide
CID 126449965
N-(2-pyrrolidin-1-ylethyl)-2H-triazole-4-carboxamide
CID 112732753
tert-butyl (3S)-3-(2H-triazol-4-yl)azepane-1-carboxylate
CID 155904354
ethyl N-[[4-(piperidine-1-carbonyl)-2-pyridinyl]methyl]carbamate
CID 112530420
butyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2H-triazol-4-yl)propanoyl]piperazine-1-carboxylate
CID 68602163

Frequently Asked Questions

What is the IUPAC name of 2H-triazol-4-ylmethylcarbamoyl pyrrolidine-1-carboperoxoate?
The IUPAC name of 2H-triazol-4-ylmethylcarbamoyl pyrrolidine-1-carboperoxoate (CID 176952310) is 2H-triazol-4-ylmethylcarbamoyl pyrrolidine-1-carboperoxoate.
What is the SMILES notation for 2H-triazol-4-ylmethylcarbamoyl pyrrolidine-1-carboperoxoate?
The canonical SMILES for 2H-triazol-4-ylmethylcarbamoyl pyrrolidine-1-carboperoxoate is O=C(NCc1cn[nH]n1)OOC(=O)N1CCCC1.
What is the InChIKey of 2H-triazol-4-ylmethylcarbamoyl pyrrolidine-1-carboperoxoate?
The InChIKey is DBMUVILEWBBXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O4/c15-8(10-5-7-6-11-13-12-7)17-18-9(16)14-3-1-2-4-14/h6H,1-5H2,(H,10,15)(H,11,12,13).
What are the key properties of 2H-triazol-4-ylmethylcarbamoyl pyrrolidine-1-carboperoxoate?
2H-triazol-4-ylmethylcarbamoyl pyrrolidine-1-carboperoxoate has a molecular weight of 255.23 g/mol, XLogP of 0.18, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-triazol-4-ylmethylcarbamoyl pyrrolidine-1-carboperoxoate is sourced from PubChem (CID 176952310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).