7-(4-aminophenyl)-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

C14H15N5OS — CID 46398770

IUPAC7-(4-aminophenyl)-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCC(C)(C)c1nnc2sc(-c3ccc(N)cc3)nn2c1=O
InChIInChI=1S/C14H15N5OS/c1-14(2,3)10-12(20)19-13(17-16-10)21-11(18-19)8-4-6-9(15)7-5-8/h4-7H,15H2,1-3H3
InChIKeyDRVJHNAQYQOCSH-UHFFFAOYSA-N
MW301.38 g/mol
LogP2.09
Rot. Bonds1

About 7-(4-aminophenyl)-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

7-(4-aminophenyl)-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 46398770) has the molecular formula C14H15N5OS and a molecular weight of 301.38 g/mol. Its IUPAC name is 7-(4-aminophenyl)-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-(4-aminophenyl)-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID46398770
Molecular FormulaC14H15N5OS
Molecular Weight301.38 g/mol
Exact Mass301.10
IUPAC Name7-(4-aminophenyl)-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCC(C)(C)c1nnc2sc(-c3ccc(N)cc3)nn2c1=O
InChIInChI=1S/C14H15N5OS/c1-14(2,3)10-12(20)19-13(17-16-10)21-11(18-19)8-4-6-9(15)7-5-8/h4-7H,15H2,1-3H3
InChIKeyDRVJHNAQYQOCSH-UHFFFAOYSA-N
XLogP2.09
TPSA86.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

7-[4-(dimethylamino)phenyl]-3-methyl-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 8056536
1-[5-(2-Aminophenyl)-2,2-dimethyl-1,3,4-thiadiazol-3-yl]butan-1-one
CID 57398821
2-({3-Tert-butyl-4-oxo-4H-[1,3,4]thiadiazolo[2,3-C][1,2,4]triazin-7-YL}sulfanyl)-N-(4-methylphenyl)acetamide
CID 7286732
N-[4-(3-methyl-4-oxo-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-7-yl)phenyl]acetamide
CID 16380026
N-[4-(3-methyl-4-oxo-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-7-yl)phenyl]propanamide
CID 16380027
3-Methyl-7-(4-methylanilino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 13063072
7-(4-Aminophenyl)-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 15375329
3-tert-butyl-7-(phenylamino)-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 7303176
3-tert-butyl-7-[(4-methylphenyl)amino]-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 7303390
2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(4-ethylphenyl)acetamide
CID 7520074
7-[3-(Dimethylamino)phenyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 8564247
3-Methyl-7-(4-nitrophenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 9507738

Frequently Asked Questions

What is the IUPAC name of 7-(4-aminophenyl)-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 7-(4-aminophenyl)-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 46398770) is 7-(4-aminophenyl)-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.
What is the SMILES notation for 7-(4-aminophenyl)-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 7-(4-aminophenyl)-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is CC(C)(C)c1nnc2sc(-c3ccc(N)cc3)nn2c1=O.
What is the InChIKey of 7-(4-aminophenyl)-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is DRVJHNAQYQOCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5OS/c1-14(2,3)10-12(20)19-13(17-16-10)21-11(18-19)8-4-6-9(15)7-5-8/h4-7H,15H2,1-3H3.
What are the key properties of 7-(4-aminophenyl)-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
7-(4-aminophenyl)-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 301.38 g/mol, XLogP of 2.09, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-aminophenyl)-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 46398770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).