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

C16H14N4S2 — CID 2999101

IUPAC6-(4-ethylphenyl)-3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCCc1ccc(C2=Nn3c(nnc3-c3cccs3)SC2)cc1
InChIInChI=1S/C16H14N4S2/c1-2-11-5-7-12(8-6-11)13-10-22-16-18-17-15(20(16)19-13)14-4-3-9-21-14/h3-9H,2,10H2,1H3
InChIKeyAUIQVDGWXRAVOO-UHFFFAOYSA-N
MW326.45 g/mol
LogP3.93
Rot. Bonds3

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

6-(4-ethylphenyl)-3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 2999101) has the molecular formula C16H14N4S2 and a molecular weight of 326.45 g/mol. Its IUPAC name is 6-(4-ethylphenyl)-3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name6-(4-ethylphenyl)-3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID2999101
Molecular FormulaC16H14N4S2
Molecular Weight326.45 g/mol
Exact Mass326.07
IUPAC Name6-(4-ethylphenyl)-3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCCc1ccc(C2=Nn3c(nnc3-c3cccs3)SC2)cc1
InChIInChI=1S/C16H14N4S2/c1-2-11-5-7-12(8-6-11)13-10-22-16-18-17-15(20(16)19-13)14-4-3-9-21-14/h3-9H,2,10H2,1H3
InChIKeyAUIQVDGWXRAVOO-UHFFFAOYSA-N
XLogP3.93
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 ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-(4-ethylphenyl)-3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-{[(4-fluorophenyl)methyl]sulfanyl}-4-methyl-5-(thiophen-2-yl)-4H-1,2,4-triazole
CID 662988
3-(3-methylphenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662651
3-Benzyl-6-(2-thienyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 848719
3-Benzylsulfanyl-4-ethyl-5-thiophen-2-yl-1,2,4-triazole
CID 936961
4-(Phenylmethyl)-3-[(phenylmethyl)thio]-5-(2-thienyl)-4H-1,2,4-triazole
CID 11405834
3-(4-methylphenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 4440751
6-(4-chlorophenyl)-3-(2-thienyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 736534
3-Phenyl-6-(4,5,6,7-tetrahydro-1-benzothien-3-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 3242447
6-(1-Phenylpropyl)-3-(2-thienyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 6493903
4-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]benzenesulfonamide
CID 76325376
6-[1,1'-biphenyl]-4-yl-3-(2-thienyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 2815978
6-methyl-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662506

Frequently Asked Questions

What is the IUPAC name of 6-(4-ethylphenyl)-3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 6-(4-ethylphenyl)-3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 2999101) is 6-(4-ethylphenyl)-3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 6-(4-ethylphenyl)-3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 6-(4-ethylphenyl)-3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is CCc1ccc(C2=Nn3c(nnc3-c3cccs3)SC2)cc1.
What is the InChIKey of 6-(4-ethylphenyl)-3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is AUIQVDGWXRAVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4S2/c1-2-11-5-7-12(8-6-11)13-10-22-16-18-17-15(20(16)19-13)14-4-3-9-21-14/h3-9H,2,10H2,1H3.
What are the key properties of 6-(4-ethylphenyl)-3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-(4-ethylphenyl)-3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 326.45 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethylphenyl)-3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 2999101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).