N-[2-(4-methoxyphenyl)benzotriazol-5-yl]propanamide

C16H16N4O2 — CID 776791

IUPACN-[2-(4-methoxyphenyl)benzotriazol-5-yl]propanamide
SMILESCCC(=O)Nc1ccc2nn(-c3ccc(OC)cc3)nc2c1
InChIInChI=1S/C16H16N4O2/c1-3-16(21)17-11-4-9-14-15(10-11)19-20(18-14)12-5-7-13(22-2)8-6-12/h4-10H,3H2,1-2H3,(H,17,21)
InChIKeyZFCWPKRHDZUMNL-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.78
Rot. Bonds4

About N-[2-(4-methoxyphenyl)benzotriazol-5-yl]propanamide

N-[2-(4-methoxyphenyl)benzotriazol-5-yl]propanamide (PubChem CID 776791) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)benzotriazol-5-yl]propanamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)benzotriazol-5-yl]propanamide
PubChem CID776791
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC NameN-[2-(4-methoxyphenyl)benzotriazol-5-yl]propanamide
SMILESCCC(=O)Nc1ccc2nn(-c3ccc(OC)cc3)nc2c1
InChIInChI=1S/C16H16N4O2/c1-3-16(21)17-11-4-9-14-15(10-11)19-20(18-14)12-5-7-13(22-2)8-6-12/h4-10H,3H2,1-2H3,(H,17,21)
InChIKeyZFCWPKRHDZUMNL-UHFFFAOYSA-N
XLogP2.78
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)benzotriazol-5-yl]propanamide?
The IUPAC name of N-[2-(4-methoxyphenyl)benzotriazol-5-yl]propanamide (CID 776791) is N-[2-(4-methoxyphenyl)benzotriazol-5-yl]propanamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)benzotriazol-5-yl]propanamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)benzotriazol-5-yl]propanamide is CCC(=O)Nc1ccc2nn(-c3ccc(OC)cc3)nc2c1.
What is the InChIKey of N-[2-(4-methoxyphenyl)benzotriazol-5-yl]propanamide?
The InChIKey is ZFCWPKRHDZUMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2/c1-3-16(21)17-11-4-9-14-15(10-11)19-20(18-14)12-5-7-13(22-2)8-6-12/h4-10H,3H2,1-2H3,(H,17,21).
What are the key properties of N-[2-(4-methoxyphenyl)benzotriazol-5-yl]propanamide?
N-[2-(4-methoxyphenyl)benzotriazol-5-yl]propanamide has a molecular weight of 296.33 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)benzotriazol-5-yl]propanamide is sourced from PubChem (CID 776791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).