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

C12H11N5OS3 — CID 2661385

IUPAC3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
SMILESCCSc1nnc(SCn2nnc3ccccc3c2=O)s1
InChIInChI=1S/C12H11N5OS3/c1-2-19-11-14-15-12(21-11)20-7-17-10(18)8-5-3-4-6-9(8)13-16-17/h3-6H,2,7H2,1H3
InChIKeyWZQHXCPNBWRFSU-UHFFFAOYSA-N
MW337.46 g/mol
LogP2.50
Rot. Bonds5

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

3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one (PubChem CID 2661385) has the molecular formula C12H11N5OS3 and a molecular weight of 337.46 g/mol. Its IUPAC name is 3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
PubChem CID2661385
Molecular FormulaC12H11N5OS3
Molecular Weight337.46 g/mol
Exact Mass337.01
IUPAC Name3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
SMILESCCSc1nnc(SCn2nnc3ccccc3c2=O)s1
InChIInChI=1S/C12H11N5OS3/c1-2-19-11-14-15-12(21-11)20-7-17-10(18)8-5-3-4-6-9(8)13-16-17/h3-6H,2,7H2,1H3
InChIKeyWZQHXCPNBWRFSU-UHFFFAOYSA-N
XLogP2.50
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-[(5-ethylsulfanyl-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-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 4797724
3-[(2-hydroxyphenyl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 62000335
3-[(4-hydroxyphenyl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 47262856
ethane;3-ethyl-1,2,3-benzotriazin-4-one
CID 145233159
3-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 7994494
3-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 43250412
3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-1,2,3-benzotriazin-4-one
CID 2128690
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
(4-oxo-1,2,3-benzotriazin-3-yl)methyl propanoate
CID 4524672
3-(methylsulfinylmethyl)-1,2,3-benzotriazin-4-one
CID 71412255

Frequently Asked Questions

What is the IUPAC name of 3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one (CID 2661385) is 3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one is CCSc1nnc(SCn2nnc3ccccc3c2=O)s1.
What is the InChIKey of 3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The InChIKey is WZQHXCPNBWRFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5OS3/c1-2-19-11-14-15-12(21-11)20-7-17-10(18)8-5-3-4-6-9(8)13-16-17/h3-6H,2,7H2,1H3.
What are the key properties of 3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one?
3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one has a molecular weight of 337.46 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 2661385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).