[2-(1H-1,2,4-triazol-5-yl)cyclohexa-2,4-dien-1-ylidene]methanone

C9H7N3O — CID 88830408

IUPAC[2-(1H-1,2,4-triazol-5-yl)cyclohexa-2,4-dien-1-ylidene]methanone
SMILESO=C=C1CC=CC=C1c1ncn[nH]1
InChIInChI=1S/C9H7N3O/c13-5-7-3-1-2-4-8(7)9-10-6-11-12-9/h1-2,4,6H,3H2,(H,10,11,12)
InChIKeyZWBPAUAWDONTRM-UHFFFAOYSA-N
MW173.18 g/mol
LogP0.91
Rot. Bonds1

About [2-(1H-1,2,4-triazol-5-yl)cyclohexa-2,4-dien-1-ylidene]methanone

[2-(1H-1,2,4-triazol-5-yl)cyclohexa-2,4-dien-1-ylidene]methanone (PubChem CID 88830408) has the molecular formula C9H7N3O and a molecular weight of 173.18 g/mol. Its IUPAC name is [2-(1H-1,2,4-triazol-5-yl)cyclohexa-2,4-dien-1-ylidene]methanone.

Molecular Properties

Compound Name[2-(1H-1,2,4-triazol-5-yl)cyclohexa-2,4-dien-1-ylidene]methanone
PubChem CID88830408
Molecular FormulaC9H7N3O
Molecular Weight173.18 g/mol
Exact Mass173.06
IUPAC Name[2-(1H-1,2,4-triazol-5-yl)cyclohexa-2,4-dien-1-ylidene]methanone
SMILESO=C=C1CC=CC=C1c1ncn[nH]1
InChIInChI=1S/C9H7N3O/c13-5-7-3-1-2-4-8(7)9-10-6-11-12-9/h1-2,4,6H,3H2,(H,10,11,12)
InChIKeyZWBPAUAWDONTRM-UHFFFAOYSA-N
XLogP0.91
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.18
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(1H-1,2,4-triazol-5-yl)cyclohexa-2,4-dien-1-ylidene]methanone?
The IUPAC name of [2-(1H-1,2,4-triazol-5-yl)cyclohexa-2,4-dien-1-ylidene]methanone (CID 88830408) is [2-(1H-1,2,4-triazol-5-yl)cyclohexa-2,4-dien-1-ylidene]methanone.
What is the SMILES notation for [2-(1H-1,2,4-triazol-5-yl)cyclohexa-2,4-dien-1-ylidene]methanone?
The canonical SMILES for [2-(1H-1,2,4-triazol-5-yl)cyclohexa-2,4-dien-1-ylidene]methanone is O=C=C1CC=CC=C1c1ncn[nH]1.
What is the InChIKey of [2-(1H-1,2,4-triazol-5-yl)cyclohexa-2,4-dien-1-ylidene]methanone?
The InChIKey is ZWBPAUAWDONTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O/c13-5-7-3-1-2-4-8(7)9-10-6-11-12-9/h1-2,4,6H,3H2,(H,10,11,12).
What are the key properties of [2-(1H-1,2,4-triazol-5-yl)cyclohexa-2,4-dien-1-ylidene]methanone?
[2-(1H-1,2,4-triazol-5-yl)cyclohexa-2,4-dien-1-ylidene]methanone has a molecular weight of 173.18 g/mol, XLogP of 0.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-1,2,4-triazol-5-yl)cyclohexa-2,4-dien-1-ylidene]methanone is sourced from PubChem (CID 88830408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).