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

C10H9N7OS — CID 2121353

IUPAC3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
SMILESNc1nc(SCn2nnc3ccccc3c2=O)n[nH]1
InChIInChI=1S/C10H9N7OS/c11-9-12-10(15-14-9)19-5-17-8(18)6-3-1-2-4-7(6)13-16-17/h1-4H,5H2,(H3,11,12,14,15)
InChIKeyYQAKUPFQWPAJMA-UHFFFAOYSA-N
MW275.30 g/mol
LogP0.24
Rot. Bonds3

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

3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one (PubChem CID 2121353) has the molecular formula C10H9N7OS and a molecular weight of 275.30 g/mol. Its IUPAC name is 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
PubChem CID2121353
Molecular FormulaC10H9N7OS
Molecular Weight275.30 g/mol
Exact Mass275.06
IUPAC Name3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
SMILESNc1nc(SCn2nnc3ccccc3c2=O)n[nH]1
InChIInChI=1S/C10H9N7OS/c11-9-12-10(15-14-9)19-5-17-8(18)6-3-1-2-4-7(6)13-16-17/h1-4H,5H2,(H3,11,12,14,15)
InChIKeyYQAKUPFQWPAJMA-UHFFFAOYSA-N
XLogP0.24
TPSA115.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one (CID 2121353) is 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one is Nc1nc(SCn2nnc3ccccc3c2=O)n[nH]1.
What is the InChIKey of 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The InChIKey is YQAKUPFQWPAJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N7OS/c11-9-12-10(15-14-9)19-5-17-8(18)6-3-1-2-4-7(6)13-16-17/h1-4H,5H2,(H3,11,12,14,15).
What are the key properties of 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one?
3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one has a molecular weight of 275.30 g/mol, XLogP of 0.24, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 2121353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).