4-cyclopenta-2,4-dien-1-yl-1-[[4-[(4-cyclopenta-2,4-dien-1-yltriazol-1-yl)methyl]phenyl]methyl]triazole

C22H20N6 — CID 102407904

IUPAC4-cyclopenta-2,4-dien-1-yl-1-[[4-[(4-cyclopenta-2,4-dien-1-yltriazol-1-yl)methyl]phenyl]methyl]triazole
SMILESC1=CC(c2cn(Cc3ccc(Cn4cc(C5C=CC=C5)nn4)cc3)nn2)C=C1
InChIInChI=1S/C22H20N6/c1-2-6-19(5-1)21-15-27(25-23-21)13-17-9-11-18(12-10-17)14-28-16-22(24-26-28)20-7-3-4-8-20/h1-12,15-16,19-20H,13-14H2
InChIKeyOLPZRNQVCXGBIR-UHFFFAOYSA-N
MW368.44 g/mol
LogP3.39
Rot. Bonds6

About 4-cyclopenta-2,4-dien-1-yl-1-[[4-[(4-cyclopenta-2,4-dien-1-yltriazol-1-yl)methyl]phenyl]methyl]triazole

4-cyclopenta-2,4-dien-1-yl-1-[[4-[(4-cyclopenta-2,4-dien-1-yltriazol-1-yl)methyl]phenyl]methyl]triazole (PubChem CID 102407904) has the molecular formula C22H20N6 and a molecular weight of 368.44 g/mol. Its IUPAC name is 4-cyclopenta-2,4-dien-1-yl-1-[[4-[(4-cyclopenta-2,4-dien-1-yltriazol-1-yl)methyl]phenyl]methyl]triazole.

Molecular Properties

Compound Name4-cyclopenta-2,4-dien-1-yl-1-[[4-[(4-cyclopenta-2,4-dien-1-yltriazol-1-yl)methyl]phenyl]methyl]triazole
PubChem CID102407904
Molecular FormulaC22H20N6
Molecular Weight368.44 g/mol
Exact Mass368.17
IUPAC Name4-cyclopenta-2,4-dien-1-yl-1-[[4-[(4-cyclopenta-2,4-dien-1-yltriazol-1-yl)methyl]phenyl]methyl]triazole
SMILESC1=CC(c2cn(Cc3ccc(Cn4cc(C5C=CC=C5)nn4)cc3)nn2)C=C1
InChIInChI=1S/C22H20N6/c1-2-6-19(5-1)21-15-27(25-23-21)13-17-9-11-18(12-10-17)14-28-16-22(24-26-28)20-7-3-4-8-20/h1-12,15-16,19-20H,13-14H2
InChIKeyOLPZRNQVCXGBIR-UHFFFAOYSA-N
XLogP3.39
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopenta-2,4-dien-1-yl-1-[[4-[(4-cyclopenta-2,4-dien-1-yltriazol-1-yl)methyl]phenyl]methyl]triazole?
The IUPAC name of 4-cyclopenta-2,4-dien-1-yl-1-[[4-[(4-cyclopenta-2,4-dien-1-yltriazol-1-yl)methyl]phenyl]methyl]triazole (CID 102407904) is 4-cyclopenta-2,4-dien-1-yl-1-[[4-[(4-cyclopenta-2,4-dien-1-yltriazol-1-yl)methyl]phenyl]methyl]triazole.
What is the SMILES notation for 4-cyclopenta-2,4-dien-1-yl-1-[[4-[(4-cyclopenta-2,4-dien-1-yltriazol-1-yl)methyl]phenyl]methyl]triazole?
The canonical SMILES for 4-cyclopenta-2,4-dien-1-yl-1-[[4-[(4-cyclopenta-2,4-dien-1-yltriazol-1-yl)methyl]phenyl]methyl]triazole is C1=CC(c2cn(Cc3ccc(Cn4cc(C5C=CC=C5)nn4)cc3)nn2)C=C1.
What is the InChIKey of 4-cyclopenta-2,4-dien-1-yl-1-[[4-[(4-cyclopenta-2,4-dien-1-yltriazol-1-yl)methyl]phenyl]methyl]triazole?
The InChIKey is OLPZRNQVCXGBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6/c1-2-6-19(5-1)21-15-27(25-23-21)13-17-9-11-18(12-10-17)14-28-16-22(24-26-28)20-7-3-4-8-20/h1-12,15-16,19-20H,13-14H2.
What are the key properties of 4-cyclopenta-2,4-dien-1-yl-1-[[4-[(4-cyclopenta-2,4-dien-1-yltriazol-1-yl)methyl]phenyl]methyl]triazole?
4-cyclopenta-2,4-dien-1-yl-1-[[4-[(4-cyclopenta-2,4-dien-1-yltriazol-1-yl)methyl]phenyl]methyl]triazole has a molecular weight of 368.44 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopenta-2,4-dien-1-yl-1-[[4-[(4-cyclopenta-2,4-dien-1-yltriazol-1-yl)methyl]phenyl]methyl]triazole is sourced from PubChem (CID 102407904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).