[3-[(2-isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-(1,2-oxazol-5-yl)methanone

C21H12N6O2S — CID 123361172

IUPAC[3-[(2-isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-(1,2-oxazol-5-yl)methanone
SMILES[C-]#[N+]c1ccccc1CSc1nnc2c3ccccc3n(C(=O)c3ccno3)c2n1
InChIInChI=1S/C21H12N6O2S/c1-22-15-8-4-2-6-13(15)12-30-21-24-19-18(25-26-21)14-7-3-5-9-16(14)27(19)20(28)17-10-11-23-29-17/h2-11H,12H2
InChIKeyZQIFWJSFAJETEM-UHFFFAOYSA-N
MW412.43 g/mol
LogP4.50
Rot. Bonds4

About [3-[(2-isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-(1,2-oxazol-5-yl)methanone

[3-[(2-isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-(1,2-oxazol-5-yl)methanone (PubChem CID 123361172) has the molecular formula C21H12N6O2S and a molecular weight of 412.43 g/mol. Its IUPAC name is [3-[(2-isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-(1,2-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[3-[(2-isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-(1,2-oxazol-5-yl)methanone
PubChem CID123361172
Molecular FormulaC21H12N6O2S
Molecular Weight412.43 g/mol
Exact Mass412.07
IUPAC Name[3-[(2-isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-(1,2-oxazol-5-yl)methanone
SMILES[C-]#[N+]c1ccccc1CSc1nnc2c3ccccc3n(C(=O)c3ccno3)c2n1
InChIInChI=1S/C21H12N6O2S/c1-22-15-8-4-2-6-13(15)12-30-21-24-19-18(25-26-21)14-7-3-5-9-16(14)27(19)20(28)17-10-11-23-29-17/h2-11H,12H2
InChIKeyZQIFWJSFAJETEM-UHFFFAOYSA-N
XLogP4.50
TPSA91.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(1,2-Oxazole-5-carbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile
CID 71539748
2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 618401
N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 2889736
2-[(5-allyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)thio]-N-(5-methyl-3-isoxazolyl)acetamide
CID 2889918
N-(5-Methyl-isoxazol-3-yl)-2-(9-propyl-9H-1,3,4,9-tetraaza-fluoren-2-ylsulfanyl)-butyramide
CID 2913979
2-(9-Isopropyl-9H-1,3,4,9-tetraaza-fluoren-2-ylsulfanyl)-N-(5-methyl-isoxazol-3-yl)-acetamide
CID 540802
N-(5-methyl-1,2-oxazol-3-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 6401007
N-(5-methylisoxazol-3-yl)-2-[(5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)thio]acetamide
CID 5349352
N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
CID 6418358
N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
CID 6415107
2-[(5-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 6415121
N-[[2-(4-methylphenyl)-6-phenylsulfanylimidazo[1,2-b]pyridazin-3-yl]methyl]-1,2-oxazole-5-carboxamide
CID 24753241

Frequently Asked Questions

What is the IUPAC name of [3-[(2-isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-(1,2-oxazol-5-yl)methanone?
The IUPAC name of [3-[(2-isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-(1,2-oxazol-5-yl)methanone (CID 123361172) is [3-[(2-isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-(1,2-oxazol-5-yl)methanone.
What is the SMILES notation for [3-[(2-isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-(1,2-oxazol-5-yl)methanone?
The canonical SMILES for [3-[(2-isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-(1,2-oxazol-5-yl)methanone is [C-]#[N+]c1ccccc1CSc1nnc2c3ccccc3n(C(=O)c3ccno3)c2n1.
What is the InChIKey of [3-[(2-isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-(1,2-oxazol-5-yl)methanone?
The InChIKey is ZQIFWJSFAJETEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12N6O2S/c1-22-15-8-4-2-6-13(15)12-30-21-24-19-18(25-26-21)14-7-3-5-9-16(14)27(19)20(28)17-10-11-23-29-17/h2-11H,12H2.
What are the key properties of [3-[(2-isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-(1,2-oxazol-5-yl)methanone?
[3-[(2-isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-(1,2-oxazol-5-yl)methanone has a molecular weight of 412.43 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-(1,2-oxazol-5-yl)methanone is sourced from PubChem (CID 123361172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).