N-(1,3-benzodioxol-5-yl)-N-methyl-3-[3-(4-methylsulfonylphenyl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine

C22H19N5O4S — CID 68942283

IUPACN-(1,3-benzodioxol-5-yl)-N-methyl-3-[3-(4-methylsulfonylphenyl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine
SMILESCN(c1ccc2c(c1)OCO2)c1ncccc1-c1nc(-c2ccc(S(C)(=O)=O)cc2)n[nH]1
InChIInChI=1S/C22H19N5O4S/c1-27(15-7-10-18-19(12-15)31-13-30-18)22-17(4-3-11-23-22)21-24-20(25-26-21)14-5-8-16(9-6-14)32(2,28)29/h3-12H,13H2,1-2H3,(H,24,25,26)
InChIKeyPSSHPNPZNIZTGG-UHFFFAOYSA-N
MW449.49 g/mol
LogP3.43
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-N-methyl-3-[3-(4-methylsulfonylphenyl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine

N-(1,3-benzodioxol-5-yl)-N-methyl-3-[3-(4-methylsulfonylphenyl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine (PubChem CID 68942283) has the molecular formula C22H19N5O4S and a molecular weight of 449.49 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-N-methyl-3-[3-(4-methylsulfonylphenyl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-N-methyl-3-[3-(4-methylsulfonylphenyl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine
PubChem CID68942283
Molecular FormulaC22H19N5O4S
Molecular Weight449.49 g/mol
Exact Mass449.12
IUPAC NameN-(1,3-benzodioxol-5-yl)-N-methyl-3-[3-(4-methylsulfonylphenyl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine
SMILESCN(c1ccc2c(c1)OCO2)c1ncccc1-c1nc(-c2ccc(S(C)(=O)=O)cc2)n[nH]1
InChIInChI=1S/C22H19N5O4S/c1-27(15-7-10-18-19(12-15)31-13-30-18)22-17(4-3-11-23-22)21-24-20(25-26-21)14-5-8-16(9-6-14)32(2,28)29/h3-12H,13H2,1-2H3,(H,24,25,26)
InChIKeyPSSHPNPZNIZTGG-UHFFFAOYSA-N
XLogP3.43
TPSA110.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-N-methyl-3-[3-(4-methylsulfonylphenyl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-N-methyl-3-[3-(4-methylsulfonylphenyl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine (CID 68942283) is N-(1,3-benzodioxol-5-yl)-N-methyl-3-[3-(4-methylsulfonylphenyl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-N-methyl-3-[3-(4-methylsulfonylphenyl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-N-methyl-3-[3-(4-methylsulfonylphenyl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine is CN(c1ccc2c(c1)OCO2)c1ncccc1-c1nc(-c2ccc(S(C)(=O)=O)cc2)n[nH]1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-N-methyl-3-[3-(4-methylsulfonylphenyl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine?
The InChIKey is PSSHPNPZNIZTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O4S/c1-27(15-7-10-18-19(12-15)31-13-30-18)22-17(4-3-11-23-22)21-24-20(25-26-21)14-5-8-16(9-6-14)32(2,28)29/h3-12H,13H2,1-2H3,(H,24,25,26).
What are the key properties of N-(1,3-benzodioxol-5-yl)-N-methyl-3-[3-(4-methylsulfonylphenyl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine?
N-(1,3-benzodioxol-5-yl)-N-methyl-3-[3-(4-methylsulfonylphenyl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine has a molecular weight of 449.49 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-N-methyl-3-[3-(4-methylsulfonylphenyl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine is sourced from PubChem (CID 68942283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).