4-(2H-tetrazol-5-ylamino)cyclobutane-1,2,3-trione

C5H3N5O3 — CID 122387623

IUPAC4-(2H-tetrazol-5-ylamino)cyclobutane-1,2,3-trione
SMILESO=C1C(=O)C(Nc2nn[nH]n2)C1=O
InChIInChI=1S/C5H3N5O3/c11-2-1(3(12)4(2)13)6-5-7-9-10-8-5/h1H,(H2,6,7,8,9,10)
InChIKeyNAVIELUJAOARPC-UHFFFAOYSA-N
MW181.11 g/mol
LogP-2.30
Rot. Bonds2

About 4-(2H-tetrazol-5-ylamino)cyclobutane-1,2,3-trione

4-(2H-tetrazol-5-ylamino)cyclobutane-1,2,3-trione (PubChem CID 122387623) has the molecular formula C5H3N5O3 and a molecular weight of 181.11 g/mol. Its IUPAC name is 4-(2H-tetrazol-5-ylamino)cyclobutane-1,2,3-trione.

Molecular Properties

Compound Name4-(2H-tetrazol-5-ylamino)cyclobutane-1,2,3-trione
PubChem CID122387623
Molecular FormulaC5H3N5O3
Molecular Weight181.11 g/mol
Exact Mass181.02
IUPAC Name4-(2H-tetrazol-5-ylamino)cyclobutane-1,2,3-trione
SMILESO=C1C(=O)C(Nc2nn[nH]n2)C1=O
InChIInChI=1S/C5H3N5O3/c11-2-1(3(12)4(2)13)6-5-7-9-10-8-5/h1H,(H2,6,7,8,9,10)
InChIKeyNAVIELUJAOARPC-UHFFFAOYSA-N
XLogP-2.30
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.11
LogP ≤ 5-2.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 4-(2H-tetrazol-5-ylamino)cyclobutane-1,2,3-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2H-tetrazol-5-yl)sulfamate
CID 59847910
N-(2,5-dihydro-1H-tetrazol-5-yl)-2H-tetrazol-5-amine
CID 163659393
N-cyclohexyl-2H-tetrazol-5-amine
CID 67803825
5-(sulfinatoamino)-2H-tetrazole
CID 54338892
3-N,6-N-bis(2H-tetrazol-5-yl)-1,2,4,5-tetrazine-3,6-diamine
CID 13007484
N-(2-ethylcyclopropyl)-2H-tetrazol-5-amine
CID 164660593
4-chloro-N-(2H-tetrazol-5-yl)benzenesulfonamide
CID 25048371
N-(2H-tetrazol-5-ylamino)formamide
CID 4608944
N'-(2H-tetrazol-5-ylsulfamoyl)ethane-1,2-diamine
CID 84761041
5-methanidyl-2H-tetrazole;rutherfordium
CID 161074463
1,1-dimethyl-3-(2H-tetrazol-5-yl)urea
CID 551595
N-(2-methylpropyl)-2H-tetrazol-5-amine
CID 82667932

Frequently Asked Questions

What is the IUPAC name of 4-(2H-tetrazol-5-ylamino)cyclobutane-1,2,3-trione?
The IUPAC name of 4-(2H-tetrazol-5-ylamino)cyclobutane-1,2,3-trione (CID 122387623) is 4-(2H-tetrazol-5-ylamino)cyclobutane-1,2,3-trione.
What is the SMILES notation for 4-(2H-tetrazol-5-ylamino)cyclobutane-1,2,3-trione?
The canonical SMILES for 4-(2H-tetrazol-5-ylamino)cyclobutane-1,2,3-trione is O=C1C(=O)C(Nc2nn[nH]n2)C1=O.
What is the InChIKey of 4-(2H-tetrazol-5-ylamino)cyclobutane-1,2,3-trione?
The InChIKey is NAVIELUJAOARPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3N5O3/c11-2-1(3(12)4(2)13)6-5-7-9-10-8-5/h1H,(H2,6,7,8,9,10).
What are the key properties of 4-(2H-tetrazol-5-ylamino)cyclobutane-1,2,3-trione?
4-(2H-tetrazol-5-ylamino)cyclobutane-1,2,3-trione has a molecular weight of 181.11 g/mol, XLogP of -2.30, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2H-tetrazol-5-ylamino)cyclobutane-1,2,3-trione is sourced from PubChem (CID 122387623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).