N-(2-phenylbenzotriazol-5-yl)-1,3-benzodioxole-5-carboxamide

C20H14N4O3 — CID 2208079

IUPACN-(2-phenylbenzotriazol-5-yl)-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H14N4O3/c25-20(13-6-9-18-19(10-13)27-12-26-18)21-14-7-8-16-17(11-14)23-24(22-16)15-4-2-1-3-5-15/h1-11H,12H2,(H,21,25)
InChIKeyBAFKCSYRILLCPM-UHFFFAOYSA-N
MW358.36 g/mol
LogP3.40
Rot. Bonds3

About N-(2-phenylbenzotriazol-5-yl)-1,3-benzodioxole-5-carboxamide

N-(2-phenylbenzotriazol-5-yl)-1,3-benzodioxole-5-carboxamide (PubChem CID 2208079) has the molecular formula C20H14N4O3 and a molecular weight of 358.36 g/mol. Its IUPAC name is N-(2-phenylbenzotriazol-5-yl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(2-phenylbenzotriazol-5-yl)-1,3-benzodioxole-5-carboxamide
PubChem CID2208079
Molecular FormulaC20H14N4O3
Molecular Weight358.36 g/mol
Exact Mass358.11
IUPAC NameN-(2-phenylbenzotriazol-5-yl)-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H14N4O3/c25-20(13-6-9-18-19(10-13)27-12-26-18)21-14-7-8-16-17(11-14)23-24(22-16)15-4-2-1-3-5-15/h1-11H,12H2,(H,21,25)
InChIKeyBAFKCSYRILLCPM-UHFFFAOYSA-N
XLogP3.40
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Benzotriazol-1-yl-(3,4-dimethoxyphenyl)methanone
CID 743706
N-(2,1,3-benzothiadiazol-4-yl)-1,3-benzodioxole-5-carboxamide
CID 743082
N-2,1,3-benzothiadiazol-5-yl-1,3-benzodioxole-5-carboxamide
CID 773424
N-[2-(4-ethoxyphenyl)-2H-1,2,3-benzotriazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 1115184
N-[2-(4-fluorophenyl)benzotriazol-5-yl]-3,4,5-trimethoxybenzamide
CID 1123637
N-(2-phenyl-5-benzotriazolyl)-2,3-dihydro-1,4-benzodioxin-6-carboxamide
CID 1364199
N-2,1,3-benzothiadiazol-4-yl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2890586
N-[m-(6-methoxy-3-pyridazinyl)phenyl]-2H-1,3-benzodioxole-5-carboxamide
CID 7593500
N-[2-(4-methoxyphenyl)-2H-1,2,3-benzotriazol-5-yl]-3-(3-methylbutoxy)benzamide
CID 15991055
N-[2-(2-phenyltetrazol-5-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 145978471
N-[2-(4-methylphenyl)-2H-1,2,3-benzotriazol-5-yl]-1,3-benzodioxole-5-carboxamide
CID 2206620
1,3-Benzodioxol-5-yl(benzotriazol-1-yl)methanone
CID 737680

Frequently Asked Questions

What is the IUPAC name of N-(2-phenylbenzotriazol-5-yl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(2-phenylbenzotriazol-5-yl)-1,3-benzodioxole-5-carboxamide (CID 2208079) is N-(2-phenylbenzotriazol-5-yl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(2-phenylbenzotriazol-5-yl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(2-phenylbenzotriazol-5-yl)-1,3-benzodioxole-5-carboxamide is O=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-(2-phenylbenzotriazol-5-yl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is BAFKCSYRILLCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O3/c25-20(13-6-9-18-19(10-13)27-12-26-18)21-14-7-8-16-17(11-14)23-24(22-16)15-4-2-1-3-5-15/h1-11H,12H2,(H,21,25).
What are the key properties of N-(2-phenylbenzotriazol-5-yl)-1,3-benzodioxole-5-carboxamide?
N-(2-phenylbenzotriazol-5-yl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 358.36 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylbenzotriazol-5-yl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 2208079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).