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

C10H9N5O3S — CID 115426072

IUPAC6-amino-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-1,3-benzoxazol-2-one
SMILESCn1c(Sc2cc3[nH]c(=O)oc3cc2N)n[nH]c1=O
InChIInChI=1S/C10H9N5O3S/c1-15-8(16)13-14-9(15)19-7-3-5-6(2-4(7)11)18-10(17)12-5/h2-3H,11H2,1H3,(H,12,17)(H,13,16)
InChIKeyMDTXTAOBVJQBQG-UHFFFAOYSA-N
MW279.28 g/mol
LogP0.28
Rot. Bonds2

About 6-amino-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-1,3-benzoxazol-2-one

6-amino-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-1,3-benzoxazol-2-one (PubChem CID 115426072) has the molecular formula C10H9N5O3S and a molecular weight of 279.28 g/mol. Its IUPAC name is 6-amino-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-amino-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-1,3-benzoxazol-2-one
PubChem CID115426072
Molecular FormulaC10H9N5O3S
Molecular Weight279.28 g/mol
Exact Mass279.04
IUPAC Name6-amino-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-1,3-benzoxazol-2-one
SMILESCn1c(Sc2cc3[nH]c(=O)oc3cc2N)n[nH]c1=O
InChIInChI=1S/C10H9N5O3S/c1-15-8(16)13-14-9(15)19-7-3-5-6(2-4(7)11)18-10(17)12-5/h2-3H,11H2,1H3,(H,12,17)(H,13,16)
InChIKeyMDTXTAOBVJQBQG-UHFFFAOYSA-N
XLogP0.28
TPSA122.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-amino-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-1,3-benzoxazol-2-one (CID 115426072) is 6-amino-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-amino-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-amino-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-1,3-benzoxazol-2-one is Cn1c(Sc2cc3[nH]c(=O)oc3cc2N)n[nH]c1=O.
What is the InChIKey of 6-amino-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is MDTXTAOBVJQBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5O3S/c1-15-8(16)13-14-9(15)19-7-3-5-6(2-4(7)11)18-10(17)12-5/h2-3H,11H2,1H3,(H,12,17)(H,13,16).
What are the key properties of 6-amino-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-1,3-benzoxazol-2-one?
6-amino-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 279.28 g/mol, XLogP of 0.28, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 115426072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).