tert-butyl 5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]indazole-1-carboxylate

C21H23N5O2S — CID 168613596

IUPACtert-butyl 5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2cc(C=NN=C(N)SCc3ccccc3)ccc21
InChIInChI=1S/C21H23N5O2S/c1-21(2,3)28-20(27)26-18-10-9-16(11-17(18)13-24-26)12-23-25-19(22)29-14-15-7-5-4-6-8-15/h4-13H,14H2,1-3H3,(H2,22,25)
InChIKeyLITDGQQBXWQDPM-UHFFFAOYSA-N
MW409.52 g/mol
LogP4.40
Rot. Bonds4

About tert-butyl 5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]indazole-1-carboxylate

tert-butyl 5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]indazole-1-carboxylate (PubChem CID 168613596) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is tert-butyl 5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]indazole-1-carboxylate
PubChem CID168613596
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC Nametert-butyl 5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2cc(C=NN=C(N)SCc3ccccc3)ccc21
InChIInChI=1S/C21H23N5O2S/c1-21(2,3)28-20(27)26-18-10-9-16(11-17(18)13-24-26)12-23-25-19(22)29-14-15-7-5-4-6-8-15/h4-13H,14H2,1-3H3,(H2,22,25)
InChIKeyLITDGQQBXWQDPM-UHFFFAOYSA-N
XLogP4.40
TPSA94.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 tert-butyl 5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]indazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]indazole-1-carboxylate (CID 168613596) is tert-butyl 5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]indazole-1-carboxylate is CC(C)(C)OC(=O)n1ncc2cc(C=NN=C(N)SCc3ccccc3)ccc21.
What is the InChIKey of tert-butyl 5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]indazole-1-carboxylate?
The InChIKey is LITDGQQBXWQDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-21(2,3)28-20(27)26-18-10-9-16(11-17(18)13-24-26)12-23-25-19(22)29-14-15-7-5-4-6-8-15/h4-13H,14H2,1-3H3,(H2,22,25).
What are the key properties of tert-butyl 5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]indazole-1-carboxylate?
tert-butyl 5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]indazole-1-carboxylate has a molecular weight of 409.52 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]indazole-1-carboxylate is sourced from PubChem (CID 168613596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).