N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-[(2-ethynyl-3-pyridinyl)sulfanyl]hydroxylamine

C12H11N3O2S — CID 167275961

IUPACN-(3,4-dimethyl-1,2-oxazol-5-yl)-N-[(2-ethynyl-3-pyridinyl)sulfanyl]hydroxylamine
SMILESC#Cc1ncccc1SN(O)c1onc(C)c1C
InChIInChI=1S/C12H11N3O2S/c1-4-10-11(6-5-7-13-10)18-15(16)12-8(2)9(3)14-17-12/h1,5-7,16H,2-3H3
InChIKeyBIFIVBIUJHEANV-UHFFFAOYSA-N
MW261.31 g/mol
LogP2.57
Rot. Bonds3

About N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-[(2-ethynyl-3-pyridinyl)sulfanyl]hydroxylamine

N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-[(2-ethynyl-3-pyridinyl)sulfanyl]hydroxylamine (PubChem CID 167275961) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-[(2-ethynyl-3-pyridinyl)sulfanyl]hydroxylamine.

Molecular Properties

Compound NameN-(3,4-dimethyl-1,2-oxazol-5-yl)-N-[(2-ethynyl-3-pyridinyl)sulfanyl]hydroxylamine
PubChem CID167275961
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC NameN-(3,4-dimethyl-1,2-oxazol-5-yl)-N-[(2-ethynyl-3-pyridinyl)sulfanyl]hydroxylamine
SMILESC#Cc1ncccc1SN(O)c1onc(C)c1C
InChIInChI=1S/C12H11N3O2S/c1-4-10-11(6-5-7-13-10)18-15(16)12-8(2)9(3)14-17-12/h1,5-7,16H,2-3H3
InChIKeyBIFIVBIUJHEANV-UHFFFAOYSA-N
XLogP2.57
TPSA62.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-[(2-ethynyl-3-pyridinyl)sulfanyl]hydroxylamine?
The IUPAC name of N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-[(2-ethynyl-3-pyridinyl)sulfanyl]hydroxylamine (CID 167275961) is N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-[(2-ethynyl-3-pyridinyl)sulfanyl]hydroxylamine.
What is the SMILES notation for N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-[(2-ethynyl-3-pyridinyl)sulfanyl]hydroxylamine?
The canonical SMILES for N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-[(2-ethynyl-3-pyridinyl)sulfanyl]hydroxylamine is C#Cc1ncccc1SN(O)c1onc(C)c1C.
What is the InChIKey of N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-[(2-ethynyl-3-pyridinyl)sulfanyl]hydroxylamine?
The InChIKey is BIFIVBIUJHEANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S/c1-4-10-11(6-5-7-13-10)18-15(16)12-8(2)9(3)14-17-12/h1,5-7,16H,2-3H3.
What are the key properties of N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-[(2-ethynyl-3-pyridinyl)sulfanyl]hydroxylamine?
N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-[(2-ethynyl-3-pyridinyl)sulfanyl]hydroxylamine has a molecular weight of 261.31 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-[(2-ethynyl-3-pyridinyl)sulfanyl]hydroxylamine is sourced from PubChem (CID 167275961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).