2-(1,3-benzodioxol-5-yl)-6-ethoxybenzotriazol-5-amine

C15H14N4O3 — CID 91684222

IUPAC2-(1,3-benzodioxol-5-yl)-6-ethoxybenzotriazol-5-amine
SMILESCCOc1cc2nn(-c3ccc4c(c3)OCO4)nc2cc1N
InChIInChI=1S/C15H14N4O3/c1-2-20-14-7-12-11(6-10(14)16)17-19(18-12)9-3-4-13-15(5-9)22-8-21-13/h3-7H,2,8,16H2,1H3
InChIKeyFVKCGYPWQZWKFX-UHFFFAOYSA-N
MW298.30 g/mol
LogP2.13
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yl)-6-ethoxybenzotriazol-5-amine

2-(1,3-benzodioxol-5-yl)-6-ethoxybenzotriazol-5-amine (PubChem CID 91684222) has the molecular formula C15H14N4O3 and a molecular weight of 298.30 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-6-ethoxybenzotriazol-5-amine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-6-ethoxybenzotriazol-5-amine
PubChem CID91684222
Molecular FormulaC15H14N4O3
Molecular Weight298.30 g/mol
Exact Mass298.11
IUPAC Name2-(1,3-benzodioxol-5-yl)-6-ethoxybenzotriazol-5-amine
SMILESCCOc1cc2nn(-c3ccc4c(c3)OCO4)nc2cc1N
InChIInChI=1S/C15H14N4O3/c1-2-20-14-7-12-11(6-10(14)16)17-19(18-12)9-3-4-13-15(5-9)22-8-21-13/h3-7H,2,8,16H2,1H3
InChIKeyFVKCGYPWQZWKFX-UHFFFAOYSA-N
XLogP2.13
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(4-ethoxyphenyl)-2H-1,2,3-benzotriazol-5-amine
CID 721106
2-(5,6-Dimethoxybenzotriazol-2-yl)aniline
CID 315157
6-methoxy-2-phenyl-2H-1,2,3-benzotriazol-5-amine
CID 21436397
2-(3-Methoxyphenyl)benzotriazol-5-amine
CID 960734
5-Amino-6-butoxy-2-phenylbenzotriazole
CID 12936214
4-(2H-benzotriazol-5-yldiazenyl)-3-methoxyaniline
CID 85718519
6-ethoxy-2-(4-fluorophenyl)-2H-1,2,3-benzotriazol-5-amine
CID 91676239
2-(4-fluorophenyl)-6-methoxy-2H-1,2,3-benzotriazol-5-amine
CID 91676244
2-(Benzo[d][1,3]dioxol-5-yl)-6-fluoro-2H-benzo[d][1,2,3]triazol-5-amine
CID 91684227
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-fluoro-2H-1,2,3-benzotriazol-5-amine
CID 91684228
2-[3-(allyloxy)phenyl]-6-fluoro-2H-1,2,3-benzotriazol-5-amine
CID 91684241
2-(4-Fluorophenyl)-6-propoxybenzotriazol-5-amine
CID 129898690

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-6-ethoxybenzotriazol-5-amine?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-6-ethoxybenzotriazol-5-amine (CID 91684222) is 2-(1,3-benzodioxol-5-yl)-6-ethoxybenzotriazol-5-amine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-6-ethoxybenzotriazol-5-amine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-6-ethoxybenzotriazol-5-amine is CCOc1cc2nn(-c3ccc4c(c3)OCO4)nc2cc1N.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-6-ethoxybenzotriazol-5-amine?
The InChIKey is FVKCGYPWQZWKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3/c1-2-20-14-7-12-11(6-10(14)16)17-19(18-12)9-3-4-13-15(5-9)22-8-21-13/h3-7H,2,8,16H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-6-ethoxybenzotriazol-5-amine?
2-(1,3-benzodioxol-5-yl)-6-ethoxybenzotriazol-5-amine has a molecular weight of 298.30 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-6-ethoxybenzotriazol-5-amine is sourced from PubChem (CID 91684222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).