N-(4-iodophenyl)-2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide

C20H18IN5OS — CID 6413558

IUPACN-(4-iodophenyl)-2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
SMILESCC(C)n1c2ccccc2c2nnc(SCC(=O)Nc3ccc(I)cc3)nc21
InChIInChI=1S/C20H18IN5OS/c1-12(2)26-16-6-4-3-5-15(16)18-19(26)23-20(25-24-18)28-11-17(27)22-14-9-7-13(21)8-10-14/h3-10,12H,11H2,1-2H3,(H,22,27)
InChIKeyOHQWRVSASFYIJO-UHFFFAOYSA-N
MW503.37 g/mol
LogP4.90
Rot. Bonds5

About N-(4-iodophenyl)-2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide

N-(4-iodophenyl)-2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide (PubChem CID 6413558) has the molecular formula C20H18IN5OS and a molecular weight of 503.37 g/mol. Its IUPAC name is N-(4-iodophenyl)-2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-iodophenyl)-2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
PubChem CID6413558
Molecular FormulaC20H18IN5OS
Molecular Weight503.37 g/mol
Exact Mass503.03
IUPAC NameN-(4-iodophenyl)-2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
SMILESCC(C)n1c2ccccc2c2nnc(SCC(=O)Nc3ccc(I)cc3)nc21
InChIInChI=1S/C20H18IN5OS/c1-12(2)26-16-6-4-3-5-15(16)18-19(26)23-20(25-24-18)28-11-17(27)22-14-9-7-13(21)8-10-14/h3-10,12H,11H2,1-2H3,(H,22,27)
InChIKeyOHQWRVSASFYIJO-UHFFFAOYSA-N
XLogP4.90
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.37
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-iodophenyl)-2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-iodophenyl)-2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide (CID 6413558) is N-(4-iodophenyl)-2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-iodophenyl)-2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-iodophenyl)-2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide is CC(C)n1c2ccccc2c2nnc(SCC(=O)Nc3ccc(I)cc3)nc21.
What is the InChIKey of N-(4-iodophenyl)-2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?
The InChIKey is OHQWRVSASFYIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18IN5OS/c1-12(2)26-16-6-4-3-5-15(16)18-19(26)23-20(25-24-18)28-11-17(27)22-14-9-7-13(21)8-10-14/h3-10,12H,11H2,1-2H3,(H,22,27).
What are the key properties of N-(4-iodophenyl)-2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?
N-(4-iodophenyl)-2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide has a molecular weight of 503.37 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-iodophenyl)-2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 6413558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).