1-methyl-5-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]pyrrol-3-amine

C16H16N6S — CID 59665070

IUPAC1-methyl-5-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]pyrrol-3-amine
SMILESCc1ccc(C2=Nn3c(nnc3-c3cc(N)cn3C)SC2)cc1
InChIInChI=1S/C16H16N6S/c1-10-3-5-11(6-4-10)13-9-23-16-19-18-15(22(16)20-13)14-7-12(17)8-21(14)2/h3-8H,9,17H2,1-2H3
InChIKeyHRLQWIZFMYWBKF-UHFFFAOYSA-N
MW324.41 g/mol
LogP2.53
Rot. Bonds2

About 1-methyl-5-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]pyrrol-3-amine

1-methyl-5-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]pyrrol-3-amine (PubChem CID 59665070) has the molecular formula C16H16N6S and a molecular weight of 324.41 g/mol. Its IUPAC name is 1-methyl-5-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]pyrrol-3-amine.

Molecular Properties

Compound Name1-methyl-5-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]pyrrol-3-amine
PubChem CID59665070
Molecular FormulaC16H16N6S
Molecular Weight324.41 g/mol
Exact Mass324.12
IUPAC Name1-methyl-5-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]pyrrol-3-amine
SMILESCc1ccc(C2=Nn3c(nnc3-c3cc(N)cn3C)SC2)cc1
InChIInChI=1S/C16H16N6S/c1-10-3-5-11(6-4-10)13-9-23-16-19-18-15(22(16)20-13)14-7-12(17)8-21(14)2/h3-8H,9,17H2,1-2H3
InChIKeyHRLQWIZFMYWBKF-UHFFFAOYSA-N
XLogP2.53
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]pyrrol-3-amine?
The IUPAC name of 1-methyl-5-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]pyrrol-3-amine (CID 59665070) is 1-methyl-5-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]pyrrol-3-amine.
What is the SMILES notation for 1-methyl-5-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]pyrrol-3-amine?
The canonical SMILES for 1-methyl-5-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]pyrrol-3-amine is Cc1ccc(C2=Nn3c(nnc3-c3cc(N)cn3C)SC2)cc1.
What is the InChIKey of 1-methyl-5-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]pyrrol-3-amine?
The InChIKey is HRLQWIZFMYWBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6S/c1-10-3-5-11(6-4-10)13-9-23-16-19-18-15(22(16)20-13)14-7-12(17)8-21(14)2/h3-8H,9,17H2,1-2H3.
What are the key properties of 1-methyl-5-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]pyrrol-3-amine?
1-methyl-5-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]pyrrol-3-amine has a molecular weight of 324.41 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]pyrrol-3-amine is sourced from PubChem (CID 59665070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).