4-[(E)-1H-pyrrol-3-ylmethylideneamino]-1H-1,2,4-triazol-5-one

C7H7N5O — CID 137267826

IUPAC4-[(E)-1H-pyrrol-3-ylmethylideneamino]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1/N=C/c1cc[nH]c1
InChIInChI=1S/C7H7N5O/c13-7-11-9-5-12(7)10-4-6-1-2-8-3-6/h1-5,8H,(H,11,13)/b10-4+
InChIKeyDCALFADDYRMBLG-ONNFQVAWSA-N
MW177.17 g/mol
LogP-0.22
Rot. Bonds2

About 4-[(E)-1H-pyrrol-3-ylmethylideneamino]-1H-1,2,4-triazol-5-one

4-[(E)-1H-pyrrol-3-ylmethylideneamino]-1H-1,2,4-triazol-5-one (PubChem CID 137267826) has the molecular formula C7H7N5O and a molecular weight of 177.17 g/mol. Its IUPAC name is 4-[(E)-1H-pyrrol-3-ylmethylideneamino]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[(E)-1H-pyrrol-3-ylmethylideneamino]-1H-1,2,4-triazol-5-one
PubChem CID137267826
Molecular FormulaC7H7N5O
Molecular Weight177.17 g/mol
Exact Mass177.07
IUPAC Name4-[(E)-1H-pyrrol-3-ylmethylideneamino]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1/N=C/c1cc[nH]c1
InChIInChI=1S/C7H7N5O/c13-7-11-9-5-12(7)10-4-6-1-2-8-3-6/h1-5,8H,(H,11,13)/b10-4+
InChIKeyDCALFADDYRMBLG-ONNFQVAWSA-N
XLogP-0.22
TPSA78.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.17
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1H-pyrrol-3-ylmethylideneamino]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[(E)-1H-pyrrol-3-ylmethylideneamino]-1H-1,2,4-triazol-5-one (CID 137267826) is 4-[(E)-1H-pyrrol-3-ylmethylideneamino]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[(E)-1H-pyrrol-3-ylmethylideneamino]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[(E)-1H-pyrrol-3-ylmethylideneamino]-1H-1,2,4-triazol-5-one is O=c1[nH]ncn1/N=C/c1cc[nH]c1.
What is the InChIKey of 4-[(E)-1H-pyrrol-3-ylmethylideneamino]-1H-1,2,4-triazol-5-one?
The InChIKey is DCALFADDYRMBLG-ONNFQVAWSA-N. The full InChI is InChI=1S/C7H7N5O/c13-7-11-9-5-12(7)10-4-6-1-2-8-3-6/h1-5,8H,(H,11,13)/b10-4+.
What are the key properties of 4-[(E)-1H-pyrrol-3-ylmethylideneamino]-1H-1,2,4-triazol-5-one?
4-[(E)-1H-pyrrol-3-ylmethylideneamino]-1H-1,2,4-triazol-5-one has a molecular weight of 177.17 g/mol, XLogP of -0.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1H-pyrrol-3-ylmethylideneamino]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 137267826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).