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

C15H17N5OS — CID 82554823

IUPAC7-[(4-aminophenyl)methyl]-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCC(C)(C)c1nnc2sc(Cc3ccc(N)cc3)nn2c1=O
InChIInChI=1S/C15H17N5OS/c1-15(2,3)12-13(21)20-14(18-17-12)22-11(19-20)8-9-4-6-10(16)7-5-9/h4-7H,8,16H2,1-3H3
InChIKeyBYNLXLQTFLTZKN-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.02
Rot. Bonds2

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

7-[(4-aminophenyl)methyl]-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 82554823) has the molecular formula C15H17N5OS and a molecular weight of 315.40 g/mol. Its IUPAC name is 7-[(4-aminophenyl)methyl]-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-[(4-aminophenyl)methyl]-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID82554823
Molecular FormulaC15H17N5OS
Molecular Weight315.40 g/mol
Exact Mass315.12
IUPAC Name7-[(4-aminophenyl)methyl]-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCC(C)(C)c1nnc2sc(Cc3ccc(N)cc3)nn2c1=O
InChIInChI=1S/C15H17N5OS/c1-15(2,3)12-13(21)20-14(18-17-12)22-11(19-20)8-9-4-6-10(16)7-5-9/h4-7H,8,16H2,1-3H3
InChIKeyBYNLXLQTFLTZKN-UHFFFAOYSA-N
XLogP2.02
TPSA86.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 7-[(4-aminophenyl)methyl]-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one 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-tert-butyl-6-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 4973771
4-[[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]aniline
CID 114355260
2-[(4-aminophenyl)methyl]-4-tert-butyl-1,3-thiazole-5-carboxylic acid
CID 114358894
7-anilino-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 7303176
4-[[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]aniline
CID 114355000
7-(3-aminopropyl)-3-[(4-methylphenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554831
3,6-bis[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850645
7-[2-(4-hydroxyphenyl)ethyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554538
6-[(4-methylphenyl)methyl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 56869406
7-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 978872
4-[(6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]aniline
CID 96669147
3-tert-butyl-7-[(2,4-dichlorophenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 45129586

Frequently Asked Questions

What is the IUPAC name of 7-[(4-aminophenyl)methyl]-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 7-[(4-aminophenyl)methyl]-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 82554823) is 7-[(4-aminophenyl)methyl]-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)methyl]-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 7-[(4-aminophenyl)methyl]-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is CC(C)(C)c1nnc2sc(Cc3ccc(N)cc3)nn2c1=O.
What is the InChIKey of 7-[(4-aminophenyl)methyl]-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is BYNLXLQTFLTZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5OS/c1-15(2,3)12-13(21)20-14(18-17-12)22-11(19-20)8-9-4-6-10(16)7-5-9/h4-7H,8,16H2,1-3H3.
What are the key properties of 7-[(4-aminophenyl)methyl]-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
7-[(4-aminophenyl)methyl]-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 315.40 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-aminophenyl)methyl]-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 82554823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).