3,4-dimethyl-1-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2,5-dione

C10H12N4O2 — CID 106282474

IUPAC3,4-dimethyl-1-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(C(C)c2ncn[nH]2)C1=O
InChIInChI=1S/C10H12N4O2/c1-5-6(2)10(16)14(9(5)15)7(3)8-11-4-12-13-8/h4,7H,1-3H3,(H,11,12,13)
InChIKeyGTFKUUFLKMUTDC-UHFFFAOYSA-N
MW220.23 g/mol
LogP0.57
Rot. Bonds2

About 3,4-dimethyl-1-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2,5-dione

3,4-dimethyl-1-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2,5-dione (PubChem CID 106282474) has the molecular formula C10H12N4O2 and a molecular weight of 220.23 g/mol. Its IUPAC name is 3,4-dimethyl-1-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3,4-dimethyl-1-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2,5-dione
PubChem CID106282474
Molecular FormulaC10H12N4O2
Molecular Weight220.23 g/mol
Exact Mass220.10
IUPAC Name3,4-dimethyl-1-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(C(C)c2ncn[nH]2)C1=O
InChIInChI=1S/C10H12N4O2/c1-5-6(2)10(16)14(9(5)15)7(3)8-11-4-12-13-8/h4,7H,1-3H3,(H,11,12,13)
InChIKeyGTFKUUFLKMUTDC-UHFFFAOYSA-N
XLogP0.57
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-2-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 130165198
[1-(2-Oxo-1-pyrrolidinyl)ethyl]1,2,4-triazole
CID 54080620
N-methyl-N-propan-2-yl-2-(1H-1,2,4-triazol-5-yl)prop-2-enamide
CID 140570560
3,4-bis(ethenyl)-1-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-2,5-dione
CID 143485370
1-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-2,5-dione
CID 60975201
3-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-2,5-dione
CID 60975649
3-Methyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrole-2,5-dione
CID 60976860
3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)but-2-enamide
CID 60982819
3,4-dimethyl-1-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-2,5-dione
CID 63267196
N,3,4-trimethyl-6-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyridazine-5-carboxamide
CID 64510110
2-(carbamoylamino)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
CID 64511072
2-acetamido-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
CID 64511437

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-1-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2,5-dione?
The IUPAC name of 3,4-dimethyl-1-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2,5-dione (CID 106282474) is 3,4-dimethyl-1-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2,5-dione.
What is the SMILES notation for 3,4-dimethyl-1-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2,5-dione?
The canonical SMILES for 3,4-dimethyl-1-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2,5-dione is CC1=C(C)C(=O)N(C(C)c2ncn[nH]2)C1=O.
What is the InChIKey of 3,4-dimethyl-1-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2,5-dione?
The InChIKey is GTFKUUFLKMUTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2/c1-5-6(2)10(16)14(9(5)15)7(3)8-11-4-12-13-8/h4,7H,1-3H3,(H,11,12,13).
What are the key properties of 3,4-dimethyl-1-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2,5-dione?
3,4-dimethyl-1-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2,5-dione has a molecular weight of 220.23 g/mol, XLogP of 0.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-1-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2,5-dione is sourced from PubChem (CID 106282474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).