N-(1,3-benzodioxol-5-yl)-3-[3-(3-methoxyanilino)-1H-1,2,4-triazol-5-yl]-N-methylpyridin-2-amine

C22H20N6O3 — CID 68942328

IUPACN-(1,3-benzodioxol-5-yl)-3-[3-(3-methoxyanilino)-1H-1,2,4-triazol-5-yl]-N-methylpyridin-2-amine
SMILESCOc1cccc(Nc2n[nH]c(-c3cccnc3N(C)c3ccc4c(c3)OCO4)n2)c1
InChIInChI=1S/C22H20N6O3/c1-28(15-8-9-18-19(12-15)31-13-30-18)21-17(7-4-10-23-21)20-25-22(27-26-20)24-14-5-3-6-16(11-14)29-2/h3-12H,13H2,1-2H3,(H2,24,25,26,27)
InChIKeyBNWQLANPYMSSCW-UHFFFAOYSA-N
MW416.44 g/mol
LogP4.12
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-3-[3-(3-methoxyanilino)-1H-1,2,4-triazol-5-yl]-N-methylpyridin-2-amine

N-(1,3-benzodioxol-5-yl)-3-[3-(3-methoxyanilino)-1H-1,2,4-triazol-5-yl]-N-methylpyridin-2-amine (PubChem CID 68942328) has the molecular formula C22H20N6O3 and a molecular weight of 416.44 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-[3-(3-methoxyanilino)-1H-1,2,4-triazol-5-yl]-N-methylpyridin-2-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3-[3-(3-methoxyanilino)-1H-1,2,4-triazol-5-yl]-N-methylpyridin-2-amine
PubChem CID68942328
Molecular FormulaC22H20N6O3
Molecular Weight416.44 g/mol
Exact Mass416.16
IUPAC NameN-(1,3-benzodioxol-5-yl)-3-[3-(3-methoxyanilino)-1H-1,2,4-triazol-5-yl]-N-methylpyridin-2-amine
SMILESCOc1cccc(Nc2n[nH]c(-c3cccnc3N(C)c3ccc4c(c3)OCO4)n2)c1
InChIInChI=1S/C22H20N6O3/c1-28(15-8-9-18-19(12-15)31-13-30-18)21-17(7-4-10-23-21)20-25-22(27-26-20)24-14-5-3-6-16(11-14)29-2/h3-12H,13H2,1-2H3,(H2,24,25,26,27)
InChIKeyBNWQLANPYMSSCW-UHFFFAOYSA-N
XLogP4.12
TPSA97.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3-[3-(3-methoxyanilino)-1H-1,2,4-triazol-5-yl]-N-methylpyridin-2-amine?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-[3-(3-methoxyanilino)-1H-1,2,4-triazol-5-yl]-N-methylpyridin-2-amine (CID 68942328) is N-(1,3-benzodioxol-5-yl)-3-[3-(3-methoxyanilino)-1H-1,2,4-triazol-5-yl]-N-methylpyridin-2-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-[3-(3-methoxyanilino)-1H-1,2,4-triazol-5-yl]-N-methylpyridin-2-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-[3-(3-methoxyanilino)-1H-1,2,4-triazol-5-yl]-N-methylpyridin-2-amine is COc1cccc(Nc2n[nH]c(-c3cccnc3N(C)c3ccc4c(c3)OCO4)n2)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-[3-(3-methoxyanilino)-1H-1,2,4-triazol-5-yl]-N-methylpyridin-2-amine?
The InChIKey is BNWQLANPYMSSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3/c1-28(15-8-9-18-19(12-15)31-13-30-18)21-17(7-4-10-23-21)20-25-22(27-26-20)24-14-5-3-6-16(11-14)29-2/h3-12H,13H2,1-2H3,(H2,24,25,26,27).
What are the key properties of N-(1,3-benzodioxol-5-yl)-3-[3-(3-methoxyanilino)-1H-1,2,4-triazol-5-yl]-N-methylpyridin-2-amine?
N-(1,3-benzodioxol-5-yl)-3-[3-(3-methoxyanilino)-1H-1,2,4-triazol-5-yl]-N-methylpyridin-2-amine has a molecular weight of 416.44 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-3-[3-(3-methoxyanilino)-1H-1,2,4-triazol-5-yl]-N-methylpyridin-2-amine is sourced from PubChem (CID 68942328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).