(2E,4E)-N-(1H-1,2,4-triazol-5-ylmethyl)hexa-2,4-dienamide

C9H12N4O — CID 60981851

IUPAC(2E,4E)-N-(1H-1,2,4-triazol-5-ylmethyl)hexa-2,4-dienamide
SMILESC/C=C/C=C/C(=O)NCc1ncn[nH]1
InChIInChI=1S/C9H12N4O/c1-2-3-4-5-9(14)10-6-8-11-7-12-13-8/h2-5,7H,6H2,1H3,(H,10,14)(H,11,12,13)/b3-2+,5-4+
InChIKeyGWRFQMOYYCNJJJ-MQQKCMAXSA-N
MW192.22 g/mol
LogP0.55
Rot. Bonds4

About (2E,4E)-N-(1H-1,2,4-triazol-5-ylmethyl)hexa-2,4-dienamide

(2E,4E)-N-(1H-1,2,4-triazol-5-ylmethyl)hexa-2,4-dienamide (PubChem CID 60981851) has the molecular formula C9H12N4O and a molecular weight of 192.22 g/mol. Its IUPAC name is (2E,4E)-N-(1H-1,2,4-triazol-5-ylmethyl)hexa-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-N-(1H-1,2,4-triazol-5-ylmethyl)hexa-2,4-dienamide
PubChem CID60981851
Molecular FormulaC9H12N4O
Molecular Weight192.22 g/mol
Exact Mass192.10
IUPAC Name(2E,4E)-N-(1H-1,2,4-triazol-5-ylmethyl)hexa-2,4-dienamide
SMILESC/C=C/C=C/C(=O)NCc1ncn[nH]1
InChIInChI=1S/C9H12N4O/c1-2-3-4-5-9(14)10-6-8-11-7-12-13-8/h2-5,7H,6H2,1H3,(H,10,14)(H,11,12,13)/b3-2+,5-4+
InChIKeyGWRFQMOYYCNJJJ-MQQKCMAXSA-N
XLogP0.55
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-N-(1H-1,2,4-triazol-5-ylmethyl)hexa-2,4-dienamide?
The IUPAC name of (2E,4E)-N-(1H-1,2,4-triazol-5-ylmethyl)hexa-2,4-dienamide (CID 60981851) is (2E,4E)-N-(1H-1,2,4-triazol-5-ylmethyl)hexa-2,4-dienamide.
What is the SMILES notation for (2E,4E)-N-(1H-1,2,4-triazol-5-ylmethyl)hexa-2,4-dienamide?
The canonical SMILES for (2E,4E)-N-(1H-1,2,4-triazol-5-ylmethyl)hexa-2,4-dienamide is C/C=C/C=C/C(=O)NCc1ncn[nH]1.
What is the InChIKey of (2E,4E)-N-(1H-1,2,4-triazol-5-ylmethyl)hexa-2,4-dienamide?
The InChIKey is GWRFQMOYYCNJJJ-MQQKCMAXSA-N. The full InChI is InChI=1S/C9H12N4O/c1-2-3-4-5-9(14)10-6-8-11-7-12-13-8/h2-5,7H,6H2,1H3,(H,10,14)(H,11,12,13)/b3-2+,5-4+.
What are the key properties of (2E,4E)-N-(1H-1,2,4-triazol-5-ylmethyl)hexa-2,4-dienamide?
(2E,4E)-N-(1H-1,2,4-triazol-5-ylmethyl)hexa-2,4-dienamide has a molecular weight of 192.22 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-N-(1H-1,2,4-triazol-5-ylmethyl)hexa-2,4-dienamide is sourced from PubChem (CID 60981851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).