6-(4-methylphenyl)-3-(thiophen-2-ylmethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C16H14N4S2 — CID 90481590

IUPAC6-(4-methylphenyl)-3-(thiophen-2-ylmethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCc1ccc(C2=Nn3c(Cc4cccs4)nnc3SC2)cc1
InChIInChI=1S/C16H14N4S2/c1-11-4-6-12(7-5-11)14-10-22-16-18-17-15(20(16)19-14)9-13-3-2-8-21-13/h2-8H,9-10H2,1H3
InChIKeyNKKAPMFBXSLXGP-UHFFFAOYSA-N
MW326.45 g/mol
LogP3.60
Rot. Bonds3

About 6-(4-methylphenyl)-3-(thiophen-2-ylmethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

6-(4-methylphenyl)-3-(thiophen-2-ylmethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 90481590) has the molecular formula C16H14N4S2 and a molecular weight of 326.45 g/mol. Its IUPAC name is 6-(4-methylphenyl)-3-(thiophen-2-ylmethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name6-(4-methylphenyl)-3-(thiophen-2-ylmethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID90481590
Molecular FormulaC16H14N4S2
Molecular Weight326.45 g/mol
Exact Mass326.07
IUPAC Name6-(4-methylphenyl)-3-(thiophen-2-ylmethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCc1ccc(C2=Nn3c(Cc4cccs4)nnc3SC2)cc1
InChIInChI=1S/C16H14N4S2/c1-11-4-6-12(7-5-11)14-10-22-16-18-17-15(20(16)19-14)9-13-3-2-8-21-13/h2-8H,9-10H2,1H3
InChIKeyNKKAPMFBXSLXGP-UHFFFAOYSA-N
XLogP3.60
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)-3-(thiophen-2-ylmethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 6-(4-methylphenyl)-3-(thiophen-2-ylmethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 90481590) is 6-(4-methylphenyl)-3-(thiophen-2-ylmethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 6-(4-methylphenyl)-3-(thiophen-2-ylmethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 6-(4-methylphenyl)-3-(thiophen-2-ylmethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is Cc1ccc(C2=Nn3c(Cc4cccs4)nnc3SC2)cc1.
What is the InChIKey of 6-(4-methylphenyl)-3-(thiophen-2-ylmethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is NKKAPMFBXSLXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4S2/c1-11-4-6-12(7-5-11)14-10-22-16-18-17-15(20(16)19-14)9-13-3-2-8-21-13/h2-8H,9-10H2,1H3.
What are the key properties of 6-(4-methylphenyl)-3-(thiophen-2-ylmethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-(4-methylphenyl)-3-(thiophen-2-ylmethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 326.45 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)-3-(thiophen-2-ylmethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 90481590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).