N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(3,5-dimethoxyphenoxy)-3-pyridinyl]-1H-1,2,4-triazol-3-amine

C23H21N5O5 — CID 11554148

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(3,5-dimethoxyphenoxy)-3-pyridinyl]-1H-1,2,4-triazol-3-amine
SMILESCOc1cc(OC)cc(Oc2ncccc2-c2nc(Nc3ccc4c(c3)OCCO4)n[nH]2)c1
InChIInChI=1S/C23H21N5O5/c1-29-15-11-16(30-2)13-17(12-15)33-22-18(4-3-7-24-22)21-26-23(28-27-21)25-14-5-6-19-20(10-14)32-9-8-31-19/h3-7,10-13H,8-9H2,1-2H3,(H2,25,26,27,28)
InChIKeyKTZONPJUXCHDGO-UHFFFAOYSA-N
MW447.45 g/mol
LogP4.19
Rot. Bonds7

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(3,5-dimethoxyphenoxy)-3-pyridinyl]-1H-1,2,4-triazol-3-amine

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(3,5-dimethoxyphenoxy)-3-pyridinyl]-1H-1,2,4-triazol-3-amine (PubChem CID 11554148) has the molecular formula C23H21N5O5 and a molecular weight of 447.45 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(3,5-dimethoxyphenoxy)-3-pyridinyl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(3,5-dimethoxyphenoxy)-3-pyridinyl]-1H-1,2,4-triazol-3-amine
PubChem CID11554148
Molecular FormulaC23H21N5O5
Molecular Weight447.45 g/mol
Exact Mass447.15
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(3,5-dimethoxyphenoxy)-3-pyridinyl]-1H-1,2,4-triazol-3-amine
SMILESCOc1cc(OC)cc(Oc2ncccc2-c2nc(Nc3ccc4c(c3)OCCO4)n[nH]2)c1
InChIInChI=1S/C23H21N5O5/c1-29-15-11-16(30-2)13-17(12-15)33-22-18(4-3-7-24-22)21-26-23(28-27-21)25-14-5-6-19-20(10-14)32-9-8-31-19/h3-7,10-13H,8-9H2,1-2H3,(H2,25,26,27,28)
InChIKeyKTZONPJUXCHDGO-UHFFFAOYSA-N
XLogP4.19
TPSA112.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(3,5-dimethoxyphenoxy)-3-pyridinyl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(3,5-dimethoxyphenoxy)-3-pyridinyl]-1H-1,2,4-triazol-3-amine (CID 11554148) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(3,5-dimethoxyphenoxy)-3-pyridinyl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(3,5-dimethoxyphenoxy)-3-pyridinyl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(3,5-dimethoxyphenoxy)-3-pyridinyl]-1H-1,2,4-triazol-3-amine is COc1cc(OC)cc(Oc2ncccc2-c2nc(Nc3ccc4c(c3)OCCO4)n[nH]2)c1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(3,5-dimethoxyphenoxy)-3-pyridinyl]-1H-1,2,4-triazol-3-amine?
The InChIKey is KTZONPJUXCHDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O5/c1-29-15-11-16(30-2)13-17(12-15)33-22-18(4-3-7-24-22)21-26-23(28-27-21)25-14-5-6-19-20(10-14)32-9-8-31-19/h3-7,10-13H,8-9H2,1-2H3,(H2,25,26,27,28).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(3,5-dimethoxyphenoxy)-3-pyridinyl]-1H-1,2,4-triazol-3-amine?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(3,5-dimethoxyphenoxy)-3-pyridinyl]-1H-1,2,4-triazol-3-amine has a molecular weight of 447.45 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(3,5-dimethoxyphenoxy)-3-pyridinyl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 11554148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).