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

C19H18N6OS2 — CID 4797724

IUPAC3-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
SMILESCC(C)c1ccc(Nc2nnc(SCn3nnc4ccccc4c3=O)s2)cc1
InChIInChI=1S/C19H18N6OS2/c1-12(2)13-7-9-14(10-8-13)20-18-22-23-19(28-18)27-11-25-17(26)15-5-3-4-6-16(15)21-24-25/h3-10,12H,11H2,1-2H3,(H,20,22)
InChIKeyGGKNOAIVOMSXFL-UHFFFAOYSA-N
MW410.53 g/mol
LogP4.26
Rot. Bonds6

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

3-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one (PubChem CID 4797724) has the molecular formula C19H18N6OS2 and a molecular weight of 410.53 g/mol. Its IUPAC name is 3-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
PubChem CID4797724
Molecular FormulaC19H18N6OS2
Molecular Weight410.53 g/mol
Exact Mass410.10
IUPAC Name3-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
SMILESCC(C)c1ccc(Nc2nnc(SCn3nnc4ccccc4c3=O)s2)cc1
InChIInChI=1S/C19H18N6OS2/c1-12(2)13-7-9-14(10-8-13)20-18-22-23-19(28-18)27-11-25-17(26)15-5-3-4-6-16(15)21-24-25/h3-10,12H,11H2,1-2H3,(H,20,22)
InChIKeyGGKNOAIVOMSXFL-UHFFFAOYSA-N
XLogP4.26
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.53
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

3-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 2089374
3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 2661385
N,N-dimethyl-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8911338
N-ethyl-N-phenyl-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23855952
1-(2-phenyl-1H-indol-3-yl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 2467329
3-[(2-hydroxyphenyl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 62000335
N-benzyl-N-ethyl-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23932987
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide
CID 27796048
N-[[(2S)-butan-2-yl]carbamoyl]-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8911504
3-[(4-hydroxyphenyl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 47262856
3-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 7994494
2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 7891281

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one (CID 4797724) is 3-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one is CC(C)c1ccc(Nc2nnc(SCn3nnc4ccccc4c3=O)s2)cc1.
What is the InChIKey of 3-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The InChIKey is GGKNOAIVOMSXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6OS2/c1-12(2)13-7-9-14(10-8-13)20-18-22-23-19(28-18)27-11-25-17(26)15-5-3-4-6-16(15)21-24-25/h3-10,12H,11H2,1-2H3,(H,20,22).
What are the key properties of 3-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
3-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one has a molecular weight of 410.53 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 4797724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).