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

C9H10N4O2 — CID 106281528

IUPAC3-methyl-1-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2,5-dione
SMILESCC1=CC(=O)N(C(C)c2ncn[nH]2)C1=O
InChIInChI=1S/C9H10N4O2/c1-5-3-7(14)13(9(5)15)6(2)8-10-4-11-12-8/h3-4,6H,1-2H3,(H,10,11,12)
InChIKeyKPHOYUDMSWEOCC-UHFFFAOYSA-N
MW206.20 g/mol
LogP0.18
Rot. Bonds2

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

3-methyl-1-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2,5-dione (PubChem CID 106281528) has the molecular formula C9H10N4O2 and a molecular weight of 206.20 g/mol. Its IUPAC name is 3-methyl-1-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-methyl-1-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2,5-dione
PubChem CID106281528
Molecular FormulaC9H10N4O2
Molecular Weight206.20 g/mol
Exact Mass206.08
IUPAC Name3-methyl-1-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2,5-dione
SMILESCC1=CC(=O)N(C(C)c2ncn[nH]2)C1=O
InChIInChI=1S/C9H10N4O2/c1-5-3-7(14)13(9(5)15)6(2)8-10-4-11-12-8/h3-4,6H,1-2H3,(H,10,11,12)
InChIKeyKPHOYUDMSWEOCC-UHFFFAOYSA-N
XLogP0.18
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 50.18
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

5-bromo-1-methyl-2-oxo-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-4-carboxamide
CID 164639552
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-methyl-2-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-4-carboxamide
CID 54885291
3-methyl-N-[1-(4-propyl-4H-1,2,4-triazol-3-yl)ethyl]but-2-enamide
CID 56754470
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-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrole-2,5-dione
CID 60976709
1-[1-(4-Methyl-1,2,4-triazol-3-yl)ethyl]pyrrole-2,5-dione
CID 60976710
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
(E)-2-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pent-2-enamide
CID 60983051

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2,5-dione?
The IUPAC name of 3-methyl-1-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2,5-dione (CID 106281528) is 3-methyl-1-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-methyl-1-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2,5-dione?
The canonical SMILES for 3-methyl-1-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2,5-dione is CC1=CC(=O)N(C(C)c2ncn[nH]2)C1=O.
What is the InChIKey of 3-methyl-1-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2,5-dione?
The InChIKey is KPHOYUDMSWEOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O2/c1-5-3-7(14)13(9(5)15)6(2)8-10-4-11-12-8/h3-4,6H,1-2H3,(H,10,11,12).
What are the key properties of 3-methyl-1-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2,5-dione?
3-methyl-1-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2,5-dione has a molecular weight of 206.20 g/mol, XLogP of 0.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2,5-dione is sourced from PubChem (CID 106281528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).