ethane;[2-hydroxy-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-oxo-sulfanylazanium

C12H17N4O2S2+ — CID 143636356

IUPACethane;[2-hydroxy-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-oxo-sulfanylazanium
SMILESCC.Cn1cnnc1SCc1ccc(O)c([N+](=O)S)c1
InChIInChI=1S/C10H10N4O2S2.C2H6/c1-13-6-11-12-10(13)18-5-7-2-3-9(15)8(4-7)14(16)17;1-2/h2-4,6H,5H2,1H3,(H-,15,16,17);1-2H3/p+1
InChIKeyGMRFDPYLNNYCBF-UHFFFAOYSA-O
MW313.43 g/mol
LogP3.09
Rot. Bonds4

About ethane;[2-hydroxy-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-oxo-sulfanylazanium

ethane;[2-hydroxy-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-oxo-sulfanylazanium (PubChem CID 143636356) has the molecular formula C12H17N4O2S2+ and a molecular weight of 313.43 g/mol. Its IUPAC name is ethane;[2-hydroxy-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-oxo-sulfanylazanium.

Molecular Properties

Compound Nameethane;[2-hydroxy-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-oxo-sulfanylazanium
PubChem CID143636356
Molecular FormulaC12H17N4O2S2+
Molecular Weight313.43 g/mol
Exact Mass313.08
IUPAC Nameethane;[2-hydroxy-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-oxo-sulfanylazanium
SMILESCC.Cn1cnnc1SCc1ccc(O)c([N+](=O)S)c1
InChIInChI=1S/C10H10N4O2S2.C2H6/c1-13-6-11-12-10(13)18-5-7-2-3-9(15)8(4-7)14(16)17;1-2/h2-4,6H,5H2,1H3,(H-,15,16,17);1-2H3/p+1
InChIKeyGMRFDPYLNNYCBF-UHFFFAOYSA-O
XLogP3.09
TPSA71.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;[2-hydroxy-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-oxo-sulfanylazanium?
The IUPAC name of ethane;[2-hydroxy-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-oxo-sulfanylazanium (CID 143636356) is ethane;[2-hydroxy-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-oxo-sulfanylazanium.
What is the SMILES notation for ethane;[2-hydroxy-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-oxo-sulfanylazanium?
The canonical SMILES for ethane;[2-hydroxy-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-oxo-sulfanylazanium is CC.Cn1cnnc1SCc1ccc(O)c([N+](=O)S)c1.
What is the InChIKey of ethane;[2-hydroxy-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-oxo-sulfanylazanium?
The InChIKey is GMRFDPYLNNYCBF-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H10N4O2S2.C2H6/c1-13-6-11-12-10(13)18-5-7-2-3-9(15)8(4-7)14(16)17;1-2/h2-4,6H,5H2,1H3,(H-,15,16,17);1-2H3/p+1.
What are the key properties of ethane;[2-hydroxy-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-oxo-sulfanylazanium?
ethane;[2-hydroxy-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-oxo-sulfanylazanium has a molecular weight of 313.43 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[2-hydroxy-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-oxo-sulfanylazanium is sourced from PubChem (CID 143636356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).