ethane;2-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylacetic acid

C19H17N3O2S — CID 143879446

IUPACethane;2-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylacetic acid
SMILESCC.O=C(O)CSc1nnc2c3ccccc3c3ccccc3c2n1
InChIInChI=1S/C17H11N3O2S.C2H6/c21-14(22)9-23-17-18-15-12-7-3-1-5-10(12)11-6-2-4-8-13(11)16(15)19-20-17;1-2/h1-8H,9H2,(H,21,22);1-2H3
InChIKeySSFMKIDVCUKYFE-UHFFFAOYSA-N
MW351.43 g/mol
LogP4.53
Rot. Bonds3

About ethane;2-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylacetic acid

ethane;2-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylacetic acid (PubChem CID 143879446) has the molecular formula C19H17N3O2S and a molecular weight of 351.43 g/mol. Its IUPAC name is ethane;2-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylacetic acid.

Molecular Properties

Compound Nameethane;2-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylacetic acid
PubChem CID143879446
Molecular FormulaC19H17N3O2S
Molecular Weight351.43 g/mol
Exact Mass351.10
IUPAC Nameethane;2-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylacetic acid
SMILESCC.O=C(O)CSc1nnc2c3ccccc3c3ccccc3c2n1
InChIInChI=1S/C17H11N3O2S.C2H6/c21-14(22)9-23-17-18-15-12-7-3-1-5-10(12)11-6-2-4-8-13(11)16(15)19-20-17;1-2/h1-8H,9H2,(H,21,22);1-2H3
InChIKeySSFMKIDVCUKYFE-UHFFFAOYSA-N
XLogP4.53
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;2-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylacetic acid?
The IUPAC name of ethane;2-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylacetic acid (CID 143879446) is ethane;2-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylacetic acid.
What is the SMILES notation for ethane;2-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylacetic acid?
The canonical SMILES for ethane;2-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylacetic acid is CC.O=C(O)CSc1nnc2c3ccccc3c3ccccc3c2n1.
What is the InChIKey of ethane;2-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylacetic acid?
The InChIKey is SSFMKIDVCUKYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O2S.C2H6/c21-14(22)9-23-17-18-15-12-7-3-1-5-10(12)11-6-2-4-8-13(11)16(15)19-20-17;1-2/h1-8H,9H2,(H,21,22);1-2H3.
What are the key properties of ethane;2-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylacetic acid?
ethane;2-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylacetic acid has a molecular weight of 351.43 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylacetic acid is sourced from PubChem (CID 143879446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).