4-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione

C17H15N5S — CID 6899176

IUPAC4-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCn1c2ccccc2c2cc(/C=N/n3cn[nH]c3=S)ccc21
InChIInChI=1S/C17H15N5S/c1-2-21-15-6-4-3-5-13(15)14-9-12(7-8-16(14)21)10-19-22-11-18-20-17(22)23/h3-11H,2H2,1H3,(H,20,23)/b19-10+
InChIKeyKCJIZLQAQCRQJK-VXLYETTFSA-N
MW321.41 g/mol
LogP3.95
Rot. Bonds3

About 4-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione

4-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 6899176) has the molecular formula C17H15N5S and a molecular weight of 321.41 g/mol. Its IUPAC name is 4-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID6899176
Molecular FormulaC17H15N5S
Molecular Weight321.41 g/mol
Exact Mass321.10
IUPAC Name4-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCn1c2ccccc2c2cc(/C=N/n3cn[nH]c3=S)ccc21
InChIInChI=1S/C17H15N5S/c1-2-21-15-6-4-3-5-13(15)14-9-12(7-8-16(14)21)10-19-22-11-18-20-17(22)23/h3-11H,2H2,1H3,(H,20,23)/b19-10+
InChIKeyKCJIZLQAQCRQJK-VXLYETTFSA-N
XLogP3.95
TPSA50.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 6899176) is 4-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is CCn1c2ccccc2c2cc(/C=N/n3cn[nH]c3=S)ccc21.
What is the InChIKey of 4-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is KCJIZLQAQCRQJK-VXLYETTFSA-N. The full InChI is InChI=1S/C17H15N5S/c1-2-21-15-6-4-3-5-13(15)14-9-12(7-8-16(14)21)10-19-22-11-18-20-17(22)23/h3-11H,2H2,1H3,(H,20,23)/b19-10+.
What are the key properties of 4-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
4-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 321.41 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6899176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).