2H-benzotriazol-5-ylmethyl 2-(4-pyrrol-1-ylphenyl)acetate

C19H16N4O2 — CID 86964599

IUPAC2H-benzotriazol-5-ylmethyl 2-(4-pyrrol-1-ylphenyl)acetate
SMILESO=C(Cc1ccc(-n2cccc2)cc1)OCc1ccc2n[nH]nc2c1
InChIInChI=1S/C19H16N4O2/c24-19(25-13-15-5-8-17-18(11-15)21-22-20-17)12-14-3-6-16(7-4-14)23-9-1-2-10-23/h1-11H,12-13H2,(H,20,21,22)
InChIKeyOXERGCHVBLVAJC-UHFFFAOYSA-N
MW332.36 g/mol
LogP3.03
Rot. Bonds5

About 2H-benzotriazol-5-ylmethyl 2-(4-pyrrol-1-ylphenyl)acetate

2H-benzotriazol-5-ylmethyl 2-(4-pyrrol-1-ylphenyl)acetate (PubChem CID 86964599) has the molecular formula C19H16N4O2 and a molecular weight of 332.36 g/mol. Its IUPAC name is 2H-benzotriazol-5-ylmethyl 2-(4-pyrrol-1-ylphenyl)acetate.

Molecular Properties

Compound Name2H-benzotriazol-5-ylmethyl 2-(4-pyrrol-1-ylphenyl)acetate
PubChem CID86964599
Molecular FormulaC19H16N4O2
Molecular Weight332.36 g/mol
Exact Mass332.13
IUPAC Name2H-benzotriazol-5-ylmethyl 2-(4-pyrrol-1-ylphenyl)acetate
SMILESO=C(Cc1ccc(-n2cccc2)cc1)OCc1ccc2n[nH]nc2c1
InChIInChI=1S/C19H16N4O2/c24-19(25-13-15-5-8-17-18(11-15)21-22-20-17)12-14-3-6-16(7-4-14)23-9-1-2-10-23/h1-11H,12-13H2,(H,20,21,22)
InChIKeyOXERGCHVBLVAJC-UHFFFAOYSA-N
XLogP3.03
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazol-5-ylmethyl 2-(4-pyrrol-1-ylphenyl)acetate?
The IUPAC name of 2H-benzotriazol-5-ylmethyl 2-(4-pyrrol-1-ylphenyl)acetate (CID 86964599) is 2H-benzotriazol-5-ylmethyl 2-(4-pyrrol-1-ylphenyl)acetate.
What is the SMILES notation for 2H-benzotriazol-5-ylmethyl 2-(4-pyrrol-1-ylphenyl)acetate?
The canonical SMILES for 2H-benzotriazol-5-ylmethyl 2-(4-pyrrol-1-ylphenyl)acetate is O=C(Cc1ccc(-n2cccc2)cc1)OCc1ccc2n[nH]nc2c1.
What is the InChIKey of 2H-benzotriazol-5-ylmethyl 2-(4-pyrrol-1-ylphenyl)acetate?
The InChIKey is OXERGCHVBLVAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2/c24-19(25-13-15-5-8-17-18(11-15)21-22-20-17)12-14-3-6-16(7-4-14)23-9-1-2-10-23/h1-11H,12-13H2,(H,20,21,22).
What are the key properties of 2H-benzotriazol-5-ylmethyl 2-(4-pyrrol-1-ylphenyl)acetate?
2H-benzotriazol-5-ylmethyl 2-(4-pyrrol-1-ylphenyl)acetate has a molecular weight of 332.36 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazol-5-ylmethyl 2-(4-pyrrol-1-ylphenyl)acetate is sourced from PubChem (CID 86964599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).