1-ethyl-3-[(1Z,3E)-4-pyrrol-1-ylbuta-1,3-dienyl]-1,2,4-triazole

C24H28N8 — CID 139190196

IUPAC1-ethyl-3-[(1Z,3E)-4-pyrrol-1-ylbuta-1,3-dienyl]-1,2,4-triazole
SMILESCCn1cnc(/C=C\C=C\n2cccc2)n1.CCn1cnc(/C=C\C=C\n2cccc2)n1
InChIInChI=1S/2C12H14N4/c2*1-2-16-11-13-12(14-16)7-3-4-8-15-9-5-6-10-15/h2*3-11H,2H2,1H3/b2*7-3-,8-4+
InChIKeyKVHJWVBPQBYEGV-FYBBJYFVSA-N
MW428.54 g/mol
LogP4.57
Rot. Bonds8

About 1-ethyl-3-[(1Z,3E)-4-pyrrol-1-ylbuta-1,3-dienyl]-1,2,4-triazole

1-ethyl-3-[(1Z,3E)-4-pyrrol-1-ylbuta-1,3-dienyl]-1,2,4-triazole (PubChem CID 139190196) has the molecular formula C24H28N8 and a molecular weight of 428.54 g/mol. Its IUPAC name is 1-ethyl-3-[(1Z,3E)-4-pyrrol-1-ylbuta-1,3-dienyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-ethyl-3-[(1Z,3E)-4-pyrrol-1-ylbuta-1,3-dienyl]-1,2,4-triazole
PubChem CID139190196
Molecular FormulaC24H28N8
Molecular Weight428.54 g/mol
Exact Mass428.24
IUPAC Name1-ethyl-3-[(1Z,3E)-4-pyrrol-1-ylbuta-1,3-dienyl]-1,2,4-triazole
SMILESCCn1cnc(/C=C\C=C\n2cccc2)n1.CCn1cnc(/C=C\C=C\n2cccc2)n1
InChIInChI=1S/2C12H14N4/c2*1-2-16-11-13-12(14-16)7-3-4-8-15-9-5-6-10-15/h2*3-11H,2H2,1H3/b2*7-3-,8-4+
InChIKeyKVHJWVBPQBYEGV-FYBBJYFVSA-N
XLogP4.57
TPSA71.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(1Z,3E)-4-pyrrol-1-ylbuta-1,3-dienyl]-1,2,4-triazole?
The IUPAC name of 1-ethyl-3-[(1Z,3E)-4-pyrrol-1-ylbuta-1,3-dienyl]-1,2,4-triazole (CID 139190196) is 1-ethyl-3-[(1Z,3E)-4-pyrrol-1-ylbuta-1,3-dienyl]-1,2,4-triazole.
What is the SMILES notation for 1-ethyl-3-[(1Z,3E)-4-pyrrol-1-ylbuta-1,3-dienyl]-1,2,4-triazole?
The canonical SMILES for 1-ethyl-3-[(1Z,3E)-4-pyrrol-1-ylbuta-1,3-dienyl]-1,2,4-triazole is CCn1cnc(/C=C\C=C\n2cccc2)n1.CCn1cnc(/C=C\C=C\n2cccc2)n1.
What is the InChIKey of 1-ethyl-3-[(1Z,3E)-4-pyrrol-1-ylbuta-1,3-dienyl]-1,2,4-triazole?
The InChIKey is KVHJWVBPQBYEGV-FYBBJYFVSA-N. The full InChI is InChI=1S/2C12H14N4/c2*1-2-16-11-13-12(14-16)7-3-4-8-15-9-5-6-10-15/h2*3-11H,2H2,1H3/b2*7-3-,8-4+.
What are the key properties of 1-ethyl-3-[(1Z,3E)-4-pyrrol-1-ylbuta-1,3-dienyl]-1,2,4-triazole?
1-ethyl-3-[(1Z,3E)-4-pyrrol-1-ylbuta-1,3-dienyl]-1,2,4-triazole has a molecular weight of 428.54 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(1Z,3E)-4-pyrrol-1-ylbuta-1,3-dienyl]-1,2,4-triazole is sourced from PubChem (CID 139190196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).