N-methyl-2-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]aniline

C18H17N5S — CID 59665095

IUPACN-methyl-2-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]aniline
SMILESCNc1ccccc1-c1nnc2n1N=C(c1ccc(C)cc1)CS2
InChIInChI=1S/C18H17N5S/c1-12-7-9-13(10-8-12)16-11-24-18-21-20-17(23(18)22-16)14-5-3-4-6-15(14)19-2/h3-10,19H,11H2,1-2H3
InChIKeyKAIGOYFGDMFGMT-UHFFFAOYSA-N
MW335.44 g/mol
LogP3.65
Rot. Bonds3

About N-methyl-2-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]aniline

N-methyl-2-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]aniline (PubChem CID 59665095) has the molecular formula C18H17N5S and a molecular weight of 335.44 g/mol. Its IUPAC name is N-methyl-2-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]aniline.

Molecular Properties

Compound NameN-methyl-2-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]aniline
PubChem CID59665095
Molecular FormulaC18H17N5S
Molecular Weight335.44 g/mol
Exact Mass335.12
IUPAC NameN-methyl-2-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]aniline
SMILESCNc1ccccc1-c1nnc2n1N=C(c1ccc(C)cc1)CS2
InChIInChI=1S/C18H17N5S/c1-12-7-9-13(10-8-12)16-11-24-18-21-20-17(23(18)22-16)14-5-3-4-6-15(14)19-2/h3-10,19H,11H2,1-2H3
InChIKeyKAIGOYFGDMFGMT-UHFFFAOYSA-N
XLogP3.65
TPSA55.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]aniline?
The IUPAC name of N-methyl-2-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]aniline (CID 59665095) is N-methyl-2-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]aniline.
What is the SMILES notation for N-methyl-2-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]aniline?
The canonical SMILES for N-methyl-2-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]aniline is CNc1ccccc1-c1nnc2n1N=C(c1ccc(C)cc1)CS2.
What is the InChIKey of N-methyl-2-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]aniline?
The InChIKey is KAIGOYFGDMFGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5S/c1-12-7-9-13(10-8-12)16-11-24-18-21-20-17(23(18)22-16)14-5-3-4-6-15(14)19-2/h3-10,19H,11H2,1-2H3.
What are the key properties of N-methyl-2-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]aniline?
N-methyl-2-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]aniline has a molecular weight of 335.44 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]aniline is sourced from PubChem (CID 59665095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).