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

C10H8N6OS2 — CID 2460275

IUPAC3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
SMILESNc1nnc(SCn2nnc3ccccc3c2=O)s1
InChIInChI=1S/C10H8N6OS2/c11-9-13-14-10(19-9)18-5-16-8(17)6-3-1-2-4-7(6)12-15-16/h1-4H,5H2,(H2,11,13)
InChIKeyAMLJMSZRWUDWLB-UHFFFAOYSA-N
MW292.35 g/mol
LogP0.98
Rot. Bonds3

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

3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one (PubChem CID 2460275) has the molecular formula C10H8N6OS2 and a molecular weight of 292.35 g/mol. Its IUPAC name is 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
PubChem CID2460275
Molecular FormulaC10H8N6OS2
Molecular Weight292.35 g/mol
Exact Mass292.02
IUPAC Name3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
SMILESNc1nnc(SCn2nnc3ccccc3c2=O)s1
InChIInChI=1S/C10H8N6OS2/c11-9-13-14-10(19-9)18-5-16-8(17)6-3-1-2-4-7(6)12-15-16/h1-4H,5H2,(H2,11,13)
InChIKeyAMLJMSZRWUDWLB-UHFFFAOYSA-N
XLogP0.98
TPSA99.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one (CID 2460275) is 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one is Nc1nnc(SCn2nnc3ccccc3c2=O)s1.
What is the InChIKey of 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The InChIKey is AMLJMSZRWUDWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N6OS2/c11-9-13-14-10(19-9)18-5-16-8(17)6-3-1-2-4-7(6)12-15-16/h1-4H,5H2,(H2,11,13).
What are the key properties of 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one?
3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one has a molecular weight of 292.35 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 2460275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).