3-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-benzoxazol-2-one

C11H11N5O2S — CID 33276220

IUPAC3-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-benzoxazol-2-one
SMILESNc1nc(SCCn2c(=O)oc3ccccc32)n[nH]1
InChIInChI=1S/C11H11N5O2S/c12-9-13-10(15-14-9)19-6-5-16-7-3-1-2-4-8(7)18-11(16)17/h1-4H,5-6H2,(H3,12,13,14,15)
InChIKeyLXABWFHTOPQYDK-UHFFFAOYSA-N
MW277.31 g/mol
LogP1.09
Rot. Bonds4

About 3-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-benzoxazol-2-one

3-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-benzoxazol-2-one (PubChem CID 33276220) has the molecular formula C11H11N5O2S and a molecular weight of 277.31 g/mol. Its IUPAC name is 3-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-benzoxazol-2-one
PubChem CID33276220
Molecular FormulaC11H11N5O2S
Molecular Weight277.31 g/mol
Exact Mass277.06
IUPAC Name3-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-benzoxazol-2-one
SMILESNc1nc(SCCn2c(=O)oc3ccccc32)n[nH]1
InChIInChI=1S/C11H11N5O2S/c12-9-13-10(15-14-9)19-6-5-16-7-3-1-2-4-8(7)18-11(16)17/h1-4H,5-6H2,(H3,12,13,14,15)
InChIKeyLXABWFHTOPQYDK-UHFFFAOYSA-N
XLogP1.09
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-benzoxazol-2-one (CID 33276220) is 3-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-benzoxazol-2-one is Nc1nc(SCCn2c(=O)oc3ccccc32)n[nH]1.
What is the InChIKey of 3-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-benzoxazol-2-one?
The InChIKey is LXABWFHTOPQYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O2S/c12-9-13-10(15-14-9)19-6-5-16-7-3-1-2-4-8(7)18-11(16)17/h1-4H,5-6H2,(H3,12,13,14,15).
What are the key properties of 3-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-benzoxazol-2-one?
3-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-benzoxazol-2-one has a molecular weight of 277.31 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 33276220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).