3-(4-nitrophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)prop-2-enoic acid

C18H11N5O4S — CID 6808007

IUPAC3-(4-nitrophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)prop-2-enoic acid
SMILESO=C(O)C(=Cc1ccc([N+](=O)[O-])cc1)Sc1nnc2c(n1)[nH]c1ccccc12
InChIInChI=1S/C18H11N5O4S/c24-17(25)14(9-10-5-7-11(8-6-10)23(26)27)28-18-20-16-15(21-22-18)12-3-1-2-4-13(12)19-16/h1-9H,(H,24,25)(H,19,20,22)
InChIKeySLMUCHIREKLOJR-UHFFFAOYSA-N
MW393.38 g/mol
LogP3.63
Rot. Bonds5

About 3-(4-nitrophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)prop-2-enoic acid

3-(4-nitrophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)prop-2-enoic acid (PubChem CID 6808007) has the molecular formula C18H11N5O4S and a molecular weight of 393.38 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(4-nitrophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)prop-2-enoic acid
PubChem CID6808007
Molecular FormulaC18H11N5O4S
Molecular Weight393.38 g/mol
Exact Mass393.05
IUPAC Name3-(4-nitrophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)prop-2-enoic acid
SMILESO=C(O)C(=Cc1ccc([N+](=O)[O-])cc1)Sc1nnc2c(n1)[nH]c1ccccc12
InChIInChI=1S/C18H11N5O4S/c24-17(25)14(9-10-5-7-11(8-6-10)23(26)27)28-18-20-16-15(21-22-18)12-3-1-2-4-13(12)19-16/h1-9H,(H,24,25)(H,19,20,22)
InChIKeySLMUCHIREKLOJR-UHFFFAOYSA-N
XLogP3.63
TPSA134.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)prop-2-enoic acid?
The IUPAC name of 3-(4-nitrophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)prop-2-enoic acid (CID 6808007) is 3-(4-nitrophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)prop-2-enoic acid.
What is the SMILES notation for 3-(4-nitrophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)prop-2-enoic acid?
The canonical SMILES for 3-(4-nitrophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)prop-2-enoic acid is O=C(O)C(=Cc1ccc([N+](=O)[O-])cc1)Sc1nnc2c(n1)[nH]c1ccccc12.
What is the InChIKey of 3-(4-nitrophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)prop-2-enoic acid?
The InChIKey is SLMUCHIREKLOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N5O4S/c24-17(25)14(9-10-5-7-11(8-6-10)23(26)27)28-18-20-16-15(21-22-18)12-3-1-2-4-13(12)19-16/h1-9H,(H,24,25)(H,19,20,22).
What are the key properties of 3-(4-nitrophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)prop-2-enoic acid?
3-(4-nitrophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)prop-2-enoic acid has a molecular weight of 393.38 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)prop-2-enoic acid is sourced from PubChem (CID 6808007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).