1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-diazinane-2,4,6-trione

C9H11N5O3 — CID 112598017

IUPAC1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-diazinane-2,4,6-trione
SMILESCn1cnnc1CCN1C(=O)CC(=O)NC1=O
InChIInChI=1S/C9H11N5O3/c1-13-5-10-12-6(13)2-3-14-8(16)4-7(15)11-9(14)17/h5H,2-4H2,1H3,(H,11,15,17)
InChIKeyNCVJUTSBYOOYAI-UHFFFAOYSA-N
MW237.22 g/mol
LogP-1.17
Rot. Bonds3

About 1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-diazinane-2,4,6-trione

1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-diazinane-2,4,6-trione (PubChem CID 112598017) has the molecular formula C9H11N5O3 and a molecular weight of 237.22 g/mol. Its IUPAC name is 1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-diazinane-2,4,6-trione
PubChem CID112598017
Molecular FormulaC9H11N5O3
Molecular Weight237.22 g/mol
Exact Mass237.09
IUPAC Name1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-diazinane-2,4,6-trione
SMILESCn1cnnc1CCN1C(=O)CC(=O)NC1=O
InChIInChI=1S/C9H11N5O3/c1-13-5-10-12-6(13)2-3-14-8(16)4-7(15)11-9(14)17/h5H,2-4H2,1H3,(H,11,15,17)
InChIKeyNCVJUTSBYOOYAI-UHFFFAOYSA-N
XLogP-1.17
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 5-1.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-diazinane-2,4,6-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

1-[2-(4-chlorophenyl)ethyl]-1,3-diazinane-2,4,6-trione
CID 6472394
5-amino-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]isoindole-1,3-dione
CID 63330270
3-(3-bromopropyl)-4-methyl-1,2,4-triazole
CID 130876613
3-(2-isocyanatoethyl)-4-methyl-1,2,4-triazole
CID 63330175
1-[2-[cyclopropyl(methyl)amino]ethyl]-1,3-diazinane-2,4,6-trione
CID 112597993
1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 79874869
1-[2-[1-[3-(4-methyl-1,2,4-triazol-3-yl)propanoyl]piperidin-4-yl]ethyl]pyrrolidin-2-one
CID 70714073
1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-oxo-3H-indole-6-carboxylic acid
CID 102711027
1-[4-[methyl(propan-2-yl)amino]butyl]-1,3-diazinane-2,4,6-trione
CID 112597893
3-ethylsulfonyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 65092737
N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-oxopiperazine-2-carboxamide
CID 107436502
1-[(1-methylcyclopentyl)methyl]-1,3-diazinane-2,4,6-trione
CID 112598007

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-diazinane-2,4,6-trione (CID 112598017) is 1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-diazinane-2,4,6-trione is Cn1cnnc1CCN1C(=O)CC(=O)NC1=O.
What is the InChIKey of 1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is NCVJUTSBYOOYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O3/c1-13-5-10-12-6(13)2-3-14-8(16)4-7(15)11-9(14)17/h5H,2-4H2,1H3,(H,11,15,17).
What are the key properties of 1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-diazinane-2,4,6-trione?
1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 237.22 g/mol, XLogP of -1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 112598017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).