3-N-[(Z)-(6-ethyl-2-phenylindolizin-3-yl)methylideneamino]-1,2,4-triazole-3,4-diamine

C19H19N7 — CID 6248528

IUPAC3-N-[(Z)-(6-ethyl-2-phenylindolizin-3-yl)methylideneamino]-1,2,4-triazole-3,4-diamine
SMILESCCc1ccc2cc(-c3ccccc3)c(/C=N\Nc3nncn3N)n2c1
InChIInChI=1S/C19H19N7/c1-2-14-8-9-16-10-17(15-6-4-3-5-7-15)18(25(16)12-14)11-21-23-19-24-22-13-26(19)20/h3-13H,2,20H2,1H3,(H,23,24)/b21-11-
InChIKeyNYIACWCNPVVCQO-NHDPSOOVSA-N
MW345.41 g/mol
LogP2.92
Rot. Bonds5

About 3-N-[(Z)-(6-ethyl-2-phenylindolizin-3-yl)methylideneamino]-1,2,4-triazole-3,4-diamine

3-N-[(Z)-(6-ethyl-2-phenylindolizin-3-yl)methylideneamino]-1,2,4-triazole-3,4-diamine (PubChem CID 6248528) has the molecular formula C19H19N7 and a molecular weight of 345.41 g/mol. Its IUPAC name is 3-N-[(Z)-(6-ethyl-2-phenylindolizin-3-yl)methylideneamino]-1,2,4-triazole-3,4-diamine.

Molecular Properties

Compound Name3-N-[(Z)-(6-ethyl-2-phenylindolizin-3-yl)methylideneamino]-1,2,4-triazole-3,4-diamine
PubChem CID6248528
Molecular FormulaC19H19N7
Molecular Weight345.41 g/mol
Exact Mass345.17
IUPAC Name3-N-[(Z)-(6-ethyl-2-phenylindolizin-3-yl)methylideneamino]-1,2,4-triazole-3,4-diamine
SMILESCCc1ccc2cc(-c3ccccc3)c(/C=N\Nc3nncn3N)n2c1
InChIInChI=1S/C19H19N7/c1-2-14-8-9-16-10-17(15-6-4-3-5-7-15)18(25(16)12-14)11-21-23-19-24-22-13-26(19)20/h3-13H,2,20H2,1H3,(H,23,24)/b21-11-
InChIKeyNYIACWCNPVVCQO-NHDPSOOVSA-N
XLogP2.92
TPSA85.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 3-N-[(Z)-(6-ethyl-2-phenylindolizin-3-yl)methylideneamino]-1,2,4-triazole-3,4-diamine?
The IUPAC name of 3-N-[(Z)-(6-ethyl-2-phenylindolizin-3-yl)methylideneamino]-1,2,4-triazole-3,4-diamine (CID 6248528) is 3-N-[(Z)-(6-ethyl-2-phenylindolizin-3-yl)methylideneamino]-1,2,4-triazole-3,4-diamine.
What is the SMILES notation for 3-N-[(Z)-(6-ethyl-2-phenylindolizin-3-yl)methylideneamino]-1,2,4-triazole-3,4-diamine?
The canonical SMILES for 3-N-[(Z)-(6-ethyl-2-phenylindolizin-3-yl)methylideneamino]-1,2,4-triazole-3,4-diamine is CCc1ccc2cc(-c3ccccc3)c(/C=N\Nc3nncn3N)n2c1.
What is the InChIKey of 3-N-[(Z)-(6-ethyl-2-phenylindolizin-3-yl)methylideneamino]-1,2,4-triazole-3,4-diamine?
The InChIKey is NYIACWCNPVVCQO-NHDPSOOVSA-N. The full InChI is InChI=1S/C19H19N7/c1-2-14-8-9-16-10-17(15-6-4-3-5-7-15)18(25(16)12-14)11-21-23-19-24-22-13-26(19)20/h3-13H,2,20H2,1H3,(H,23,24)/b21-11-.
What are the key properties of 3-N-[(Z)-(6-ethyl-2-phenylindolizin-3-yl)methylideneamino]-1,2,4-triazole-3,4-diamine?
3-N-[(Z)-(6-ethyl-2-phenylindolizin-3-yl)methylideneamino]-1,2,4-triazole-3,4-diamine has a molecular weight of 345.41 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(Z)-(6-ethyl-2-phenylindolizin-3-yl)methylideneamino]-1,2,4-triazole-3,4-diamine is sourced from PubChem (CID 6248528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).