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

C24H21N5OS — CID 123977127

IUPACcyclohexyl-[3-[(2-isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]methanone
SMILES[C-]#[N+]c1ccccc1CSc1nnc2c3ccccc3n(C(=O)C3CCCCC3)c2n1
InChIInChI=1S/C24H21N5OS/c1-25-19-13-7-5-11-17(19)15-31-24-26-22-21(27-28-24)18-12-6-8-14-20(18)29(22)23(30)16-9-3-2-4-10-16/h5-8,11-14,16H,2-4,9-10,15H2
InChIKeyCEIDXFJBEPVZOW-UHFFFAOYSA-N
MW427.53 g/mol
LogP6.04
Rot. Bonds4

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

cyclohexyl-[3-[(2-isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]methanone (PubChem CID 123977127) has the molecular formula C24H21N5OS and a molecular weight of 427.53 g/mol. Its IUPAC name is cyclohexyl-[3-[(2-isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]methanone.

Molecular Properties

Compound Namecyclohexyl-[3-[(2-isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]methanone
PubChem CID123977127
Molecular FormulaC24H21N5OS
Molecular Weight427.53 g/mol
Exact Mass427.15
IUPAC Namecyclohexyl-[3-[(2-isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]methanone
SMILES[C-]#[N+]c1ccccc1CSc1nnc2c3ccccc3n(C(=O)C3CCCCC3)c2n1
InChIInChI=1S/C24H21N5OS/c1-25-19-13-7-5-11-17(19)15-31-24-26-22-21(27-28-24)18-12-6-8-14-20(18)29(22)23(30)16-9-3-2-4-10-16/h5-8,11-14,16H,2-4,9-10,15H2
InChIKeyCEIDXFJBEPVZOW-UHFFFAOYSA-N
XLogP6.04
TPSA65.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.53
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[3-[(2-isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]methanone?
The IUPAC name of cyclohexyl-[3-[(2-isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]methanone (CID 123977127) is cyclohexyl-[3-[(2-isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]methanone.
What is the SMILES notation for cyclohexyl-[3-[(2-isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]methanone?
The canonical SMILES for cyclohexyl-[3-[(2-isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]methanone is [C-]#[N+]c1ccccc1CSc1nnc2c3ccccc3n(C(=O)C3CCCCC3)c2n1.
What is the InChIKey of cyclohexyl-[3-[(2-isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]methanone?
The InChIKey is CEIDXFJBEPVZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5OS/c1-25-19-13-7-5-11-17(19)15-31-24-26-22-21(27-28-24)18-12-6-8-14-20(18)29(22)23(30)16-9-3-2-4-10-16/h5-8,11-14,16H,2-4,9-10,15H2.
What are the key properties of cyclohexyl-[3-[(2-isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]methanone?
cyclohexyl-[3-[(2-isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]methanone has a molecular weight of 427.53 g/mol, XLogP of 6.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[3-[(2-isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]methanone is sourced from PubChem (CID 123977127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).