3-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one

C17H14N6OS2 — CID 2523101

IUPAC3-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
SMILESCc1ccc(Nc2nnc(SCn3nnc4ccccc4c3=O)s2)cc1
InChIInChI=1S/C17H14N6OS2/c1-11-6-8-12(9-7-11)18-16-20-21-17(26-16)25-10-23-15(24)13-4-2-3-5-14(13)19-22-23/h2-9H,10H2,1H3,(H,18,20)
InChIKeyQXCVRHMODSTYBG-UHFFFAOYSA-N
MW382.47 g/mol
LogP3.44
Rot. Bonds5

About 3-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one

3-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one (PubChem CID 2523101) has the molecular formula C17H14N6OS2 and a molecular weight of 382.47 g/mol. Its IUPAC name is 3-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
PubChem CID2523101
Molecular FormulaC17H14N6OS2
Molecular Weight382.47 g/mol
Exact Mass382.07
IUPAC Name3-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
SMILESCc1ccc(Nc2nnc(SCn3nnc4ccccc4c3=O)s2)cc1
InChIInChI=1S/C17H14N6OS2/c1-11-6-8-12(9-7-11)18-16-20-21-17(26-16)25-10-23-15(24)13-4-2-3-5-14(13)19-22-23/h2-9H,10H2,1H3,(H,18,20)
InChIKeyQXCVRHMODSTYBG-UHFFFAOYSA-N
XLogP3.44
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one with MolForge

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Related Compounds

3-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 2460275
N1-(1,3,4-thiadiazol-2-yl)-2-(benzoylamino)benzamide
CID 2806491
4-methyl-N-[5-(phenylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]benzamide
CID 1547875
3-[[1-(3-Methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 2084553
3-[(5-Anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 2089374
3-[[[1-(2,4-Dimethylphenyl)-5-tetrazolyl]thio]methyl]-1,2,3-benzotriazin-4-one
CID 2429522
N-(5-{[(4-Oxo-1,4-dihydroquinolin-2-YL)methyl]sulfanyl}-1,3,4-thiadiazol-2-YL)benzamide
CID 16030466
2-Fluoro-N-(5-{[(6-methyl-4-oxo-1,4-dihydroquinolin-2-YL)methyl]sulfanyl}-1,3,4-thiadiazol-2-YL)benzamide
CID 16030560
2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135401287
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135527333
N1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(benzoylamino)benzamide
CID 2806492
N-(5-{[(6-Methyl-4-oxo-1,4-dihydroquinolin-2-YL)methyl]sulfanyl}-1,3,4-thiadiazol-2-YL)butanamide
CID 16030556

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one (CID 2523101) is 3-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one is Cc1ccc(Nc2nnc(SCn3nnc4ccccc4c3=O)s2)cc1.
What is the InChIKey of 3-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The InChIKey is QXCVRHMODSTYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6OS2/c1-11-6-8-12(9-7-11)18-16-20-21-17(26-16)25-10-23-15(24)13-4-2-3-5-14(13)19-22-23/h2-9H,10H2,1H3,(H,18,20).
What are the key properties of 3-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
3-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one has a molecular weight of 382.47 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 2523101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).