tert-butyl-[1-(9-methyl-5-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl)ethylamino]-oxidosulfanium

C22H25N5OS — CID 174056509

IUPACtert-butyl-[1-(9-methyl-5-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl)ethylamino]-oxidosulfanium
SMILESCc1cc(C(C)N[S+]([O-])C(C)(C)C)c2nc(-c3ccccc3)n3cnnc3c2c1
InChIInChI=1S/C22H25N5OS/c1-14-11-17(15(2)26-29(28)22(3,4)5)19-18(12-14)21-25-23-13-27(21)20(24-19)16-9-7-6-8-10-16/h6-13,15,26H,1-5H3
InChIKeyMMTTWMXQDWVRTC-UHFFFAOYSA-N
MW407.54 g/mol
LogP4.37
Rot. Bonds4

About tert-butyl-[1-(9-methyl-5-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl)ethylamino]-oxidosulfanium

tert-butyl-[1-(9-methyl-5-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl)ethylamino]-oxidosulfanium (PubChem CID 174056509) has the molecular formula C22H25N5OS and a molecular weight of 407.54 g/mol. Its IUPAC name is tert-butyl-[1-(9-methyl-5-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl)ethylamino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[1-(9-methyl-5-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl)ethylamino]-oxidosulfanium
PubChem CID174056509
Molecular FormulaC22H25N5OS
Molecular Weight407.54 g/mol
Exact Mass407.18
IUPAC Nametert-butyl-[1-(9-methyl-5-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl)ethylamino]-oxidosulfanium
SMILESCc1cc(C(C)N[S+]([O-])C(C)(C)C)c2nc(-c3ccccc3)n3cnnc3c2c1
InChIInChI=1S/C22H25N5OS/c1-14-11-17(15(2)26-29(28)22(3,4)5)19-18(12-14)21-25-23-13-27(21)20(24-19)16-9-7-6-8-10-16/h6-13,15,26H,1-5H3
InChIKeyMMTTWMXQDWVRTC-UHFFFAOYSA-N
XLogP4.37
TPSA78.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-(9-methyl-5-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl)ethylamino]-oxidosulfanium?
The IUPAC name of tert-butyl-[1-(9-methyl-5-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl)ethylamino]-oxidosulfanium (CID 174056509) is tert-butyl-[1-(9-methyl-5-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl)ethylamino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[1-(9-methyl-5-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl)ethylamino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[1-(9-methyl-5-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl)ethylamino]-oxidosulfanium is Cc1cc(C(C)N[S+]([O-])C(C)(C)C)c2nc(-c3ccccc3)n3cnnc3c2c1.
What is the InChIKey of tert-butyl-[1-(9-methyl-5-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl)ethylamino]-oxidosulfanium?
The InChIKey is MMTTWMXQDWVRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5OS/c1-14-11-17(15(2)26-29(28)22(3,4)5)19-18(12-14)21-25-23-13-27(21)20(24-19)16-9-7-6-8-10-16/h6-13,15,26H,1-5H3.
What are the key properties of tert-butyl-[1-(9-methyl-5-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl)ethylamino]-oxidosulfanium?
tert-butyl-[1-(9-methyl-5-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl)ethylamino]-oxidosulfanium has a molecular weight of 407.54 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-(9-methyl-5-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl)ethylamino]-oxidosulfanium is sourced from PubChem (CID 174056509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).