(Z)-3-[3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1,2,4-triazol-1-yl]prop-2-enamide

C13H14N4O — CID 137482064

IUPAC(Z)-3-[3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1,2,4-triazol-1-yl]prop-2-enamide
SMILESC=C/C=C\C(=C/C=C)c1ncn(/C=C\C(N)=O)n1
InChIInChI=1S/C13H14N4O/c1-3-5-7-11(6-4-2)13-15-10-17(16-13)9-8-12(14)18/h3-10H,1-2H2,(H2,14,18)/b7-5-,9-8-,11-6+
InChIKeyIOUTUNLLZBIDAE-NXCNDBCVSA-N
MW242.28 g/mol
LogP1.55
Rot. Bonds6

About (Z)-3-[3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1,2,4-triazol-1-yl]prop-2-enamide

(Z)-3-[3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1,2,4-triazol-1-yl]prop-2-enamide (PubChem CID 137482064) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is (Z)-3-[3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1,2,4-triazol-1-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1,2,4-triazol-1-yl]prop-2-enamide
PubChem CID137482064
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name(Z)-3-[3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1,2,4-triazol-1-yl]prop-2-enamide
SMILESC=C/C=C\C(=C/C=C)c1ncn(/C=C\C(N)=O)n1
InChIInChI=1S/C13H14N4O/c1-3-5-7-11(6-4-2)13-15-10-17(16-13)9-8-12(14)18/h3-10H,1-2H2,(H2,14,18)/b7-5-,9-8-,11-6+
InChIKeyIOUTUNLLZBIDAE-NXCNDBCVSA-N
XLogP1.55
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (Z)-3-[3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1,2,4-triazol-1-yl]prop-2-enamide?
The IUPAC name of (Z)-3-[3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1,2,4-triazol-1-yl]prop-2-enamide (CID 137482064) is (Z)-3-[3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1,2,4-triazol-1-yl]prop-2-enamide.
What is the SMILES notation for (Z)-3-[3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1,2,4-triazol-1-yl]prop-2-enamide?
The canonical SMILES for (Z)-3-[3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1,2,4-triazol-1-yl]prop-2-enamide is C=C/C=C\C(=C/C=C)c1ncn(/C=C\C(N)=O)n1.
What is the InChIKey of (Z)-3-[3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1,2,4-triazol-1-yl]prop-2-enamide?
The InChIKey is IOUTUNLLZBIDAE-NXCNDBCVSA-N. The full InChI is InChI=1S/C13H14N4O/c1-3-5-7-11(6-4-2)13-15-10-17(16-13)9-8-12(14)18/h3-10H,1-2H2,(H2,14,18)/b7-5-,9-8-,11-6+.
What are the key properties of (Z)-3-[3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1,2,4-triazol-1-yl]prop-2-enamide?
(Z)-3-[3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1,2,4-triazol-1-yl]prop-2-enamide has a molecular weight of 242.28 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1,2,4-triazol-1-yl]prop-2-enamide is sourced from PubChem (CID 137482064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).