4-[3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-N-propan-2-ylaniline

C20H21N5OS — CID 59665091

IUPAC4-[3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-N-propan-2-ylaniline
SMILESCOc1ccccc1-c1nnc2n1N=C(c1ccc(NC(C)C)cc1)CS2
InChIInChI=1S/C20H21N5OS/c1-13(2)21-15-10-8-14(9-11-15)17-12-27-20-23-22-19(25(20)24-17)16-6-4-5-7-18(16)26-3/h4-11,13,21H,12H2,1-3H3
InChIKeyYMBTYIYNPKGXPM-UHFFFAOYSA-N
MW379.49 g/mol
LogP4.13
Rot. Bonds5

About 4-[3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-N-propan-2-ylaniline

4-[3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-N-propan-2-ylaniline (PubChem CID 59665091) has the molecular formula C20H21N5OS and a molecular weight of 379.49 g/mol. Its IUPAC name is 4-[3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-N-propan-2-ylaniline.

Molecular Properties

Compound Name4-[3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-N-propan-2-ylaniline
PubChem CID59665091
Molecular FormulaC20H21N5OS
Molecular Weight379.49 g/mol
Exact Mass379.15
IUPAC Name4-[3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-N-propan-2-ylaniline
SMILESCOc1ccccc1-c1nnc2n1N=C(c1ccc(NC(C)C)cc1)CS2
InChIInChI=1S/C20H21N5OS/c1-13(2)21-15-10-8-14(9-11-15)17-12-27-20-23-22-19(25(20)24-17)16-6-4-5-7-18(16)26-3/h4-11,13,21H,12H2,1-3H3
InChIKeyYMBTYIYNPKGXPM-UHFFFAOYSA-N
XLogP4.13
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-N-propan-2-ylaniline?
The IUPAC name of 4-[3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-N-propan-2-ylaniline (CID 59665091) is 4-[3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-N-propan-2-ylaniline.
What is the SMILES notation for 4-[3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-N-propan-2-ylaniline?
The canonical SMILES for 4-[3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-N-propan-2-ylaniline is COc1ccccc1-c1nnc2n1N=C(c1ccc(NC(C)C)cc1)CS2.
What is the InChIKey of 4-[3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-N-propan-2-ylaniline?
The InChIKey is YMBTYIYNPKGXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5OS/c1-13(2)21-15-10-8-14(9-11-15)17-12-27-20-23-22-19(25(20)24-17)16-6-4-5-7-18(16)26-3/h4-11,13,21H,12H2,1-3H3.
What are the key properties of 4-[3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-N-propan-2-ylaniline?
4-[3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-N-propan-2-ylaniline has a molecular weight of 379.49 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-N-propan-2-ylaniline is sourced from PubChem (CID 59665091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).