1-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-2,5-dione

C7H6N4O2 — CID 60975201

IUPAC1-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1Cc1ncn[nH]1
InChIInChI=1S/C7H6N4O2/c12-6-1-2-7(13)11(6)3-5-8-4-9-10-5/h1-2,4H,3H2,(H,8,9,10)
InChIKeyRZUAHKCBTRACQO-UHFFFAOYSA-N
MW178.15 g/mol
LogP-0.77
Rot. Bonds2

About 1-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-2,5-dione

1-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-2,5-dione (PubChem CID 60975201) has the molecular formula C7H6N4O2 and a molecular weight of 178.15 g/mol. Its IUPAC name is 1-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-2,5-dione
PubChem CID60975201
Molecular FormulaC7H6N4O2
Molecular Weight178.15 g/mol
Exact Mass178.05
IUPAC Name1-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1Cc1ncn[nH]1
InChIInChI=1S/C7H6N4O2/c12-6-1-2-7(13)11(6)3-5-8-4-9-10-5/h1-2,4H,3H2,(H,8,9,10)
InChIKeyRZUAHKCBTRACQO-UHFFFAOYSA-N
XLogP-0.77
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.15
LogP ≤ 5-0.77
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-(4H-1,2,4-triazol-3-yl)pyrimidin-4-ol
CID 43654588
3,4-bis(ethenyl)-1-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-2,5-dione
CID 143485370
3-(1H-1,2,4-triazol-5-yl)prop-2-enamide
CID 169481354
2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 54885235
3-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-2,5-dione
CID 60975649
1-[(4-Methyl-1,2,4-triazol-3-yl)methyl]pyrrole-2,5-dione
CID 60976708
(E)-4-oxo-4-(1H-1,2,4-triazol-5-ylmethylamino)but-2-enoic acid
CID 60977681
N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide
CID 60977964
(2E,4E)-N-(1H-1,2,4-triazol-5-ylmethyl)hexa-2,4-dienamide
CID 60981851
3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)but-2-enamide
CID 60982819
(E)-N-(1H-1,2,4-triazol-5-ylmethyl)but-2-enamide
CID 60983564
3,4-dimethyl-1-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-2,5-dione
CID 63267196

Frequently Asked Questions

What is the IUPAC name of 1-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-2,5-dione?
The IUPAC name of 1-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-2,5-dione (CID 60975201) is 1-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-2,5-dione is O=C1C=CC(=O)N1Cc1ncn[nH]1.
What is the InChIKey of 1-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-2,5-dione?
The InChIKey is RZUAHKCBTRACQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4O2/c12-6-1-2-7(13)11(6)3-5-8-4-9-10-5/h1-2,4H,3H2,(H,8,9,10).
What are the key properties of 1-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-2,5-dione?
1-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-2,5-dione has a molecular weight of 178.15 g/mol, XLogP of -0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-2,5-dione is sourced from PubChem (CID 60975201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).