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

C16H20N4S — CID 4574984

IUPAC3-propan-2-yl-6-(4-propylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCCCc1ccc(C2=Nn3c(nnc3C(C)C)SC2)cc1
InChIInChI=1S/C16H20N4S/c1-4-5-12-6-8-13(9-7-12)14-10-21-16-18-17-15(11(2)3)20(16)19-14/h6-9,11H,4-5,10H2,1-3H3
InChIKeyBGCQGCXRHAUVPR-UHFFFAOYSA-N
MW300.43 g/mol
LogP3.71
Rot. Bonds4

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

3-propan-2-yl-6-(4-propylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 4574984) has the molecular formula C16H20N4S and a molecular weight of 300.43 g/mol. Its IUPAC name is 3-propan-2-yl-6-(4-propylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name3-propan-2-yl-6-(4-propylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID4574984
Molecular FormulaC16H20N4S
Molecular Weight300.43 g/mol
Exact Mass300.14
IUPAC Name3-propan-2-yl-6-(4-propylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCCCc1ccc(C2=Nn3c(nnc3C(C)C)SC2)cc1
InChIInChI=1S/C16H20N4S/c1-4-5-12-6-8-13(9-7-12)14-10-21-16-18-17-15(11(2)3)20(16)19-14/h6-9,11H,4-5,10H2,1-3H3
InChIKeyBGCQGCXRHAUVPR-UHFFFAOYSA-N
XLogP3.71
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-6-(4-propylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 3-propan-2-yl-6-(4-propylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 4574984) is 3-propan-2-yl-6-(4-propylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 3-propan-2-yl-6-(4-propylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 3-propan-2-yl-6-(4-propylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is CCCc1ccc(C2=Nn3c(nnc3C(C)C)SC2)cc1.
What is the InChIKey of 3-propan-2-yl-6-(4-propylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is BGCQGCXRHAUVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4S/c1-4-5-12-6-8-13(9-7-12)14-10-21-16-18-17-15(11(2)3)20(16)19-14/h6-9,11H,4-5,10H2,1-3H3.
What are the key properties of 3-propan-2-yl-6-(4-propylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
3-propan-2-yl-6-(4-propylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 300.43 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-6-(4-propylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 4574984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).