(E)-2-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylhex-4-en-3-one

C21H17N3OS — CID 169105832

IUPAC(E)-2-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylhex-4-en-3-one
SMILESC/C=C/C(=O)C(C)Sc1nnc2c3ccccc3c3ccccc3c2n1
InChIInChI=1S/C21H17N3OS/c1-3-8-18(25)13(2)26-21-22-19-16-11-6-4-9-14(16)15-10-5-7-12-17(15)20(19)23-24-21/h3-13H,1-2H3/b8-3+
InChIKeyAFTKSPBSLNQWIS-FPYGCLRLSA-N
MW359.45 g/mol
LogP4.96
Rot. Bonds4

About (E)-2-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylhex-4-en-3-one

(E)-2-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylhex-4-en-3-one (PubChem CID 169105832) has the molecular formula C21H17N3OS and a molecular weight of 359.45 g/mol. Its IUPAC name is (E)-2-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylhex-4-en-3-one.

Molecular Properties

Compound Name(E)-2-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylhex-4-en-3-one
PubChem CID169105832
Molecular FormulaC21H17N3OS
Molecular Weight359.45 g/mol
Exact Mass359.11
IUPAC Name(E)-2-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylhex-4-en-3-one
SMILESC/C=C/C(=O)C(C)Sc1nnc2c3ccccc3c3ccccc3c2n1
InChIInChI=1S/C21H17N3OS/c1-3-8-18(25)13(2)26-21-22-19-16-11-6-4-9-14(16)15-10-5-7-12-17(15)20(19)23-24-21/h3-13H,1-2H3/b8-3+
InChIKeyAFTKSPBSLNQWIS-FPYGCLRLSA-N
XLogP4.96
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylhex-4-en-3-one?
The IUPAC name of (E)-2-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylhex-4-en-3-one (CID 169105832) is (E)-2-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylhex-4-en-3-one.
What is the SMILES notation for (E)-2-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylhex-4-en-3-one?
The canonical SMILES for (E)-2-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylhex-4-en-3-one is C/C=C/C(=O)C(C)Sc1nnc2c3ccccc3c3ccccc3c2n1.
What is the InChIKey of (E)-2-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylhex-4-en-3-one?
The InChIKey is AFTKSPBSLNQWIS-FPYGCLRLSA-N. The full InChI is InChI=1S/C21H17N3OS/c1-3-8-18(25)13(2)26-21-22-19-16-11-6-4-9-14(16)15-10-5-7-12-17(15)20(19)23-24-21/h3-13H,1-2H3/b8-3+.
What are the key properties of (E)-2-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylhex-4-en-3-one?
(E)-2-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylhex-4-en-3-one has a molecular weight of 359.45 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylhex-4-en-3-one is sourced from PubChem (CID 169105832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).