1-tert-butyl-5-[5-(2-ethylphenyl)-3H-pyrrol-2-yl]benzotriazole

C22H24N4 — CID 168858318

IUPAC1-tert-butyl-5-[5-(2-ethylphenyl)-3H-pyrrol-2-yl]benzotriazole
SMILESCCc1ccccc1C1=CCC(c2ccc3c(c2)nnn3C(C)(C)C)=N1
InChIInChI=1S/C22H24N4/c1-5-15-8-6-7-9-17(15)19-12-11-18(23-19)16-10-13-21-20(14-16)24-25-26(21)22(2,3)4/h6-10,12-14H,5,11H2,1-4H3
InChIKeyCVRWSBOTZCYCBD-UHFFFAOYSA-N
MW344.46 g/mol
LogP4.98
Rot. Bonds3

About 1-tert-butyl-5-[5-(2-ethylphenyl)-3H-pyrrol-2-yl]benzotriazole

1-tert-butyl-5-[5-(2-ethylphenyl)-3H-pyrrol-2-yl]benzotriazole (PubChem CID 168858318) has the molecular formula C22H24N4 and a molecular weight of 344.46 g/mol. Its IUPAC name is 1-tert-butyl-5-[5-(2-ethylphenyl)-3H-pyrrol-2-yl]benzotriazole.

Molecular Properties

Compound Name1-tert-butyl-5-[5-(2-ethylphenyl)-3H-pyrrol-2-yl]benzotriazole
PubChem CID168858318
Molecular FormulaC22H24N4
Molecular Weight344.46 g/mol
Exact Mass344.20
IUPAC Name1-tert-butyl-5-[5-(2-ethylphenyl)-3H-pyrrol-2-yl]benzotriazole
SMILESCCc1ccccc1C1=CCC(c2ccc3c(c2)nnn3C(C)(C)C)=N1
InChIInChI=1S/C22H24N4/c1-5-15-8-6-7-9-17(15)19-12-11-18(23-19)16-10-13-21-20(14-16)24-25-26(21)22(2,3)4/h6-10,12-14H,5,11H2,1-4H3
InChIKeyCVRWSBOTZCYCBD-UHFFFAOYSA-N
XLogP4.98
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-[5-(2-ethylphenyl)-3H-pyrrol-2-yl]benzotriazole?
The IUPAC name of 1-tert-butyl-5-[5-(2-ethylphenyl)-3H-pyrrol-2-yl]benzotriazole (CID 168858318) is 1-tert-butyl-5-[5-(2-ethylphenyl)-3H-pyrrol-2-yl]benzotriazole.
What is the SMILES notation for 1-tert-butyl-5-[5-(2-ethylphenyl)-3H-pyrrol-2-yl]benzotriazole?
The canonical SMILES for 1-tert-butyl-5-[5-(2-ethylphenyl)-3H-pyrrol-2-yl]benzotriazole is CCc1ccccc1C1=CCC(c2ccc3c(c2)nnn3C(C)(C)C)=N1.
What is the InChIKey of 1-tert-butyl-5-[5-(2-ethylphenyl)-3H-pyrrol-2-yl]benzotriazole?
The InChIKey is CVRWSBOTZCYCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4/c1-5-15-8-6-7-9-17(15)19-12-11-18(23-19)16-10-13-21-20(14-16)24-25-26(21)22(2,3)4/h6-10,12-14H,5,11H2,1-4H3.
What are the key properties of 1-tert-butyl-5-[5-(2-ethylphenyl)-3H-pyrrol-2-yl]benzotriazole?
1-tert-butyl-5-[5-(2-ethylphenyl)-3H-pyrrol-2-yl]benzotriazole has a molecular weight of 344.46 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-[5-(2-ethylphenyl)-3H-pyrrol-2-yl]benzotriazole is sourced from PubChem (CID 168858318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).