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

C16H12N6OS2 — CID 2089374

IUPAC3-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
SMILESO=c1c2ccccc2nnn1CSc1nnc(Nc2ccccc2)s1
InChIInChI=1S/C16H12N6OS2/c23-14-12-8-4-5-9-13(12)18-21-22(14)10-24-16-20-19-15(25-16)17-11-6-2-1-3-7-11/h1-9H,10H2,(H,17,19)
InChIKeyZYBTUWGUJCACKQ-UHFFFAOYSA-N
MW368.45 g/mol
LogP3.14
Rot. Bonds5

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

3-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one (PubChem CID 2089374) has the molecular formula C16H12N6OS2 and a molecular weight of 368.45 g/mol. Its IUPAC name is 3-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
PubChem CID2089374
Molecular FormulaC16H12N6OS2
Molecular Weight368.45 g/mol
Exact Mass368.05
IUPAC Name3-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
SMILESO=c1c2ccccc2nnn1CSc1nnc(Nc2ccccc2)s1
InChIInChI=1S/C16H12N6OS2/c23-14-12-8-4-5-9-13(12)18-21-22(14)10-24-16-20-19-15(25-16)17-11-6-2-1-3-7-11/h1-9H,10H2,(H,17,19)
InChIKeyZYBTUWGUJCACKQ-UHFFFAOYSA-N
XLogP3.14
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

3-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 4797724
3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 2661385
3-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 7994494
3-[(2-hydroxyphenyl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 62000335
3-[(4-hydroxyphenyl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 47262856
N-(4-anilinophenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 46554459
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone
CID 2487356
N-(4-anilinophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 29265855
3-[[4-(methylamino)quinazolin-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 43027757
6-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-2H-1,2,4-triazine-3,5-dione
CID 2343815
3-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 43250412
2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-methylquinazolin-4-one
CID 36791909

Frequently Asked Questions

What is the IUPAC name of 3-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one (CID 2089374) is 3-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one is O=c1c2ccccc2nnn1CSc1nnc(Nc2ccccc2)s1.
What is the InChIKey of 3-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The InChIKey is ZYBTUWGUJCACKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N6OS2/c23-14-12-8-4-5-9-13(12)18-21-22(14)10-24-16-20-19-15(25-16)17-11-6-2-1-3-7-11/h1-9H,10H2,(H,17,19).
What are the key properties of 3-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one?
3-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one has a molecular weight of 368.45 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 2089374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).