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

C6H6N6O — CID 166178246

IUPAC4-[(E)-1H-imidazol-2-ylmethylideneamino]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1/N=C/c1ncc[nH]1
InChIInChI=1S/C6H6N6O/c13-6-11-9-4-12(6)10-3-5-7-1-2-8-5/h1-4H,(H,7,8)(H,11,13)/b10-3+
InChIKeyDRRCISLEQIAHAT-XCVCLJGOSA-N
MW178.16 g/mol
LogP-0.82
Rot. Bonds2

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

4-[(E)-1H-imidazol-2-ylmethylideneamino]-1H-1,2,4-triazol-5-one (PubChem CID 166178246) has the molecular formula C6H6N6O and a molecular weight of 178.16 g/mol. Its IUPAC name is 4-[(E)-1H-imidazol-2-ylmethylideneamino]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[(E)-1H-imidazol-2-ylmethylideneamino]-1H-1,2,4-triazol-5-one
PubChem CID166178246
Molecular FormulaC6H6N6O
Molecular Weight178.16 g/mol
Exact Mass178.06
IUPAC Name4-[(E)-1H-imidazol-2-ylmethylideneamino]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1/N=C/c1ncc[nH]1
InChIInChI=1S/C6H6N6O/c13-6-11-9-4-12(6)10-3-5-7-1-2-8-5/h1-4H,(H,7,8)(H,11,13)/b10-3+
InChIKeyDRRCISLEQIAHAT-XCVCLJGOSA-N
XLogP-0.82
TPSA91.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.16
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-1H-pyrrol-3-ylmethylideneamino]-1H-1,2,4-triazol-5-one
CID 137267826
N-ethyl-1-(1H-imidazol-2-yl)methanimine
CID 160847439
2-(1H-imidazol-2-ylmethylideneamino)phenol;methanol
CID 139182795
1-[2-(1H-imidazol-2-yl)ethenyl]pyrrolidin-2-one
CID 66823190
1-(1H-imidazol-2-yl)-N-pentylmethanimine
CID 137270391
N-[(Z)-1H-imidazol-2-ylmethylideneamino]benzamide
CID 137321091
2-ethenyl-1H-imidazole;phosphoric acid
CID 157353127
(Z)-3-(1H-imidazol-2-yl)prop-2-enoic acid
CID 53230707
2-(1H-imidazol-2-yl)ethenylideneazanide
CID 101390804
4-(methylamino)-1H-1,2,4-triazol-5-one
CID 14801432
dipotassium;bis(2-(1H-imidazol-2-ylmethylideneamino)-N,N-bis[2-(1H-imidazol-2-ylmethylideneamino)ethyl]ethanamine);bis(iron(2+));hexaperchlorate
CID 139151851
aminoazanium;4-[(E)-(5-oxo-1H-1,2,4-triazol-4-yl)diazenyl]-1,2,4-triazol-3-olate
CID 139167849

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1H-imidazol-2-ylmethylideneamino]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[(E)-1H-imidazol-2-ylmethylideneamino]-1H-1,2,4-triazol-5-one (CID 166178246) is 4-[(E)-1H-imidazol-2-ylmethylideneamino]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[(E)-1H-imidazol-2-ylmethylideneamino]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[(E)-1H-imidazol-2-ylmethylideneamino]-1H-1,2,4-triazol-5-one is O=c1[nH]ncn1/N=C/c1ncc[nH]1.
What is the InChIKey of 4-[(E)-1H-imidazol-2-ylmethylideneamino]-1H-1,2,4-triazol-5-one?
The InChIKey is DRRCISLEQIAHAT-XCVCLJGOSA-N. The full InChI is InChI=1S/C6H6N6O/c13-6-11-9-4-12(6)10-3-5-7-1-2-8-5/h1-4H,(H,7,8)(H,11,13)/b10-3+.
What are the key properties of 4-[(E)-1H-imidazol-2-ylmethylideneamino]-1H-1,2,4-triazol-5-one?
4-[(E)-1H-imidazol-2-ylmethylideneamino]-1H-1,2,4-triazol-5-one has a molecular weight of 178.16 g/mol, XLogP of -0.82, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1H-imidazol-2-ylmethylideneamino]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 166178246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).