(5Z)-5-(furan-2-ylmethylidene)-2,3-dimethyl-1-phenyl-1,2,4-triazin-6-one

C16H15N3O2 — CID 171977658

IUPAC(5Z)-5-(furan-2-ylmethylidene)-2,3-dimethyl-1-phenyl-1,2,4-triazin-6-one
SMILESCC1=N/C(=C\c2ccco2)C(=O)N(c2ccccc2)N1C
InChIInChI=1S/C16H15N3O2/c1-12-17-15(11-14-9-6-10-21-14)16(20)19(18(12)2)13-7-4-3-5-8-13/h3-11H,1-2H3/b15-11-
InChIKeyGQCOCTRIQLYEET-PTNGSMBKSA-N
MW281.31 g/mol
LogP2.93
Rot. Bonds2

About (5Z)-5-(furan-2-ylmethylidene)-2,3-dimethyl-1-phenyl-1,2,4-triazin-6-one

(5Z)-5-(furan-2-ylmethylidene)-2,3-dimethyl-1-phenyl-1,2,4-triazin-6-one (PubChem CID 171977658) has the molecular formula C16H15N3O2 and a molecular weight of 281.31 g/mol. Its IUPAC name is (5Z)-5-(furan-2-ylmethylidene)-2,3-dimethyl-1-phenyl-1,2,4-triazin-6-one.

Molecular Properties

Compound Name(5Z)-5-(furan-2-ylmethylidene)-2,3-dimethyl-1-phenyl-1,2,4-triazin-6-one
PubChem CID171977658
Molecular FormulaC16H15N3O2
Molecular Weight281.31 g/mol
Exact Mass281.12
IUPAC Name(5Z)-5-(furan-2-ylmethylidene)-2,3-dimethyl-1-phenyl-1,2,4-triazin-6-one
SMILESCC1=N/C(=C\c2ccco2)C(=O)N(c2ccccc2)N1C
InChIInChI=1S/C16H15N3O2/c1-12-17-15(11-14-9-6-10-21-14)16(20)19(18(12)2)13-7-4-3-5-8-13/h3-11H,1-2H3/b15-11-
InChIKeyGQCOCTRIQLYEET-PTNGSMBKSA-N
XLogP2.93
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(furan-2-ylmethylidene)-2,3-dimethyl-1-phenyl-1,2,4-triazin-6-one?
The IUPAC name of (5Z)-5-(furan-2-ylmethylidene)-2,3-dimethyl-1-phenyl-1,2,4-triazin-6-one (CID 171977658) is (5Z)-5-(furan-2-ylmethylidene)-2,3-dimethyl-1-phenyl-1,2,4-triazin-6-one.
What is the SMILES notation for (5Z)-5-(furan-2-ylmethylidene)-2,3-dimethyl-1-phenyl-1,2,4-triazin-6-one?
The canonical SMILES for (5Z)-5-(furan-2-ylmethylidene)-2,3-dimethyl-1-phenyl-1,2,4-triazin-6-one is CC1=N/C(=C\c2ccco2)C(=O)N(c2ccccc2)N1C.
What is the InChIKey of (5Z)-5-(furan-2-ylmethylidene)-2,3-dimethyl-1-phenyl-1,2,4-triazin-6-one?
The InChIKey is GQCOCTRIQLYEET-PTNGSMBKSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-12-17-15(11-14-9-6-10-21-14)16(20)19(18(12)2)13-7-4-3-5-8-13/h3-11H,1-2H3/b15-11-.
What are the key properties of (5Z)-5-(furan-2-ylmethylidene)-2,3-dimethyl-1-phenyl-1,2,4-triazin-6-one?
(5Z)-5-(furan-2-ylmethylidene)-2,3-dimethyl-1-phenyl-1,2,4-triazin-6-one has a molecular weight of 281.31 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(furan-2-ylmethylidene)-2,3-dimethyl-1-phenyl-1,2,4-triazin-6-one is sourced from PubChem (CID 171977658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).