2-(4-chlorophenyl)-5-(4-pyrrolidin-1-ylbuta-1,3-dienyl)tetrazole

C15H16ClN5 — CID 3693496

IUPAC2-(4-chlorophenyl)-5-(4-pyrrolidin-1-ylbuta-1,3-dienyl)tetrazole
SMILESClc1ccc(-n2nnc(C=CC=CN3CCCC3)n2)cc1
InChIInChI=1S/C15H16ClN5/c16-13-6-8-14(9-7-13)21-18-15(17-19-21)5-1-2-10-20-11-3-4-12-20/h1-2,5-10H,3-4,11-12H2
InChIKeyKCXVRJMUKBVIGK-UHFFFAOYSA-N
MW301.78 g/mol
LogP2.94
Rot. Bonds4

About 2-(4-chlorophenyl)-5-(4-pyrrolidin-1-ylbuta-1,3-dienyl)tetrazole

2-(4-chlorophenyl)-5-(4-pyrrolidin-1-ylbuta-1,3-dienyl)tetrazole (PubChem CID 3693496) has the molecular formula C15H16ClN5 and a molecular weight of 301.78 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-(4-pyrrolidin-1-ylbuta-1,3-dienyl)tetrazole.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-(4-pyrrolidin-1-ylbuta-1,3-dienyl)tetrazole
PubChem CID3693496
Molecular FormulaC15H16ClN5
Molecular Weight301.78 g/mol
Exact Mass301.11
IUPAC Name2-(4-chlorophenyl)-5-(4-pyrrolidin-1-ylbuta-1,3-dienyl)tetrazole
SMILESClc1ccc(-n2nnc(C=CC=CN3CCCC3)n2)cc1
InChIInChI=1S/C15H16ClN5/c16-13-6-8-14(9-7-13)21-18-15(17-19-21)5-1-2-10-20-11-3-4-12-20/h1-2,5-10H,3-4,11-12H2
InChIKeyKCXVRJMUKBVIGK-UHFFFAOYSA-N
XLogP2.94
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-(4-pyrrolidin-1-ylbuta-1,3-dienyl)tetrazole?
The IUPAC name of 2-(4-chlorophenyl)-5-(4-pyrrolidin-1-ylbuta-1,3-dienyl)tetrazole (CID 3693496) is 2-(4-chlorophenyl)-5-(4-pyrrolidin-1-ylbuta-1,3-dienyl)tetrazole.
What is the SMILES notation for 2-(4-chlorophenyl)-5-(4-pyrrolidin-1-ylbuta-1,3-dienyl)tetrazole?
The canonical SMILES for 2-(4-chlorophenyl)-5-(4-pyrrolidin-1-ylbuta-1,3-dienyl)tetrazole is Clc1ccc(-n2nnc(C=CC=CN3CCCC3)n2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-5-(4-pyrrolidin-1-ylbuta-1,3-dienyl)tetrazole?
The InChIKey is KCXVRJMUKBVIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5/c16-13-6-8-14(9-7-13)21-18-15(17-19-21)5-1-2-10-20-11-3-4-12-20/h1-2,5-10H,3-4,11-12H2.
What are the key properties of 2-(4-chlorophenyl)-5-(4-pyrrolidin-1-ylbuta-1,3-dienyl)tetrazole?
2-(4-chlorophenyl)-5-(4-pyrrolidin-1-ylbuta-1,3-dienyl)tetrazole has a molecular weight of 301.78 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-(4-pyrrolidin-1-ylbuta-1,3-dienyl)tetrazole is sourced from PubChem (CID 3693496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).