1-[1-(4,6-dihydropyren-1-yl)ethyl]-4-propan-2-yltriazole

C23H23N3 — CID 123910182

IUPAC1-[1-(4,6-dihydropyren-1-yl)ethyl]-4-propan-2-yltriazole
SMILESCC(C)c1cn(C(C)c2ccc3c4c5c(ccc24)C=CCC5=CC3)nn1
InChIInChI=1S/C23H23N3/c1-14(2)21-13-26(25-24-21)15(3)19-11-9-18-8-7-16-5-4-6-17-10-12-20(19)23(18)22(16)17/h4,6-7,9-15H,5,8H2,1-3H3
InChIKeyAEHJXWRQYWDOIO-UHFFFAOYSA-N
MW341.46 g/mol
LogP5.52
Rot. Bonds3

About 1-[1-(4,6-dihydropyren-1-yl)ethyl]-4-propan-2-yltriazole

1-[1-(4,6-dihydropyren-1-yl)ethyl]-4-propan-2-yltriazole (PubChem CID 123910182) has the molecular formula C23H23N3 and a molecular weight of 341.46 g/mol. Its IUPAC name is 1-[1-(4,6-dihydropyren-1-yl)ethyl]-4-propan-2-yltriazole.

Molecular Properties

Compound Name1-[1-(4,6-dihydropyren-1-yl)ethyl]-4-propan-2-yltriazole
PubChem CID123910182
Molecular FormulaC23H23N3
Molecular Weight341.46 g/mol
Exact Mass341.19
IUPAC Name1-[1-(4,6-dihydropyren-1-yl)ethyl]-4-propan-2-yltriazole
SMILESCC(C)c1cn(C(C)c2ccc3c4c5c(ccc24)C=CCC5=CC3)nn1
InChIInChI=1S/C23H23N3/c1-14(2)21-13-26(25-24-21)15(3)19-11-9-18-8-7-16-5-4-6-17-10-12-20(19)23(18)22(16)17/h4,6-7,9-15H,5,8H2,1-3H3
InChIKeyAEHJXWRQYWDOIO-UHFFFAOYSA-N
XLogP5.52
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.46
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4,6-dihydropyren-1-yl)ethyl]-4-propan-2-yltriazole?
The IUPAC name of 1-[1-(4,6-dihydropyren-1-yl)ethyl]-4-propan-2-yltriazole (CID 123910182) is 1-[1-(4,6-dihydropyren-1-yl)ethyl]-4-propan-2-yltriazole.
What is the SMILES notation for 1-[1-(4,6-dihydropyren-1-yl)ethyl]-4-propan-2-yltriazole?
The canonical SMILES for 1-[1-(4,6-dihydropyren-1-yl)ethyl]-4-propan-2-yltriazole is CC(C)c1cn(C(C)c2ccc3c4c5c(ccc24)C=CCC5=CC3)nn1.
What is the InChIKey of 1-[1-(4,6-dihydropyren-1-yl)ethyl]-4-propan-2-yltriazole?
The InChIKey is AEHJXWRQYWDOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3/c1-14(2)21-13-26(25-24-21)15(3)19-11-9-18-8-7-16-5-4-6-17-10-12-20(19)23(18)22(16)17/h4,6-7,9-15H,5,8H2,1-3H3.
What are the key properties of 1-[1-(4,6-dihydropyren-1-yl)ethyl]-4-propan-2-yltriazole?
1-[1-(4,6-dihydropyren-1-yl)ethyl]-4-propan-2-yltriazole has a molecular weight of 341.46 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4,6-dihydropyren-1-yl)ethyl]-4-propan-2-yltriazole is sourced from PubChem (CID 123910182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).