5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxy-1-methylimidazol-4-amine oxide

C12H11ClN6O2S — CID 21141547

IUPAC5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxy-1-methylimidazol-4-amine oxide
SMILESCn1cnc([NH+]([O-])O)c1Sc1n[nH]c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C12H11ClN6O2S/c1-18-6-14-10(19(20)21)11(18)22-12-15-9(16-17-12)7-2-4-8(13)5-3-7/h2-6,19-20H,1H3,(H,15,16,17)
InChIKeyFMANSVGXHXHQFG-UHFFFAOYSA-N
MW338.78 g/mol
LogP1.41
Rot. Bonds4

About 5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxy-1-methylimidazol-4-amine oxide

5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxy-1-methylimidazol-4-amine oxide (PubChem CID 21141547) has the molecular formula C12H11ClN6O2S and a molecular weight of 338.78 g/mol. Its IUPAC name is 5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxy-1-methylimidazol-4-amine oxide.

Molecular Properties

Compound Name5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxy-1-methylimidazol-4-amine oxide
PubChem CID21141547
Molecular FormulaC12H11ClN6O2S
Molecular Weight338.78 g/mol
Exact Mass338.04
IUPAC Name5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxy-1-methylimidazol-4-amine oxide
SMILESCn1cnc([NH+]([O-])O)c1Sc1n[nH]c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C12H11ClN6O2S/c1-18-6-14-10(19(20)21)11(18)22-12-15-9(16-17-12)7-2-4-8(13)5-3-7/h2-6,19-20H,1H3,(H,15,16,17)
InChIKeyFMANSVGXHXHQFG-UHFFFAOYSA-N
XLogP1.41
TPSA107.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.78
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxy-1-methylimidazol-4-amine oxide?
The IUPAC name of 5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxy-1-methylimidazol-4-amine oxide (CID 21141547) is 5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxy-1-methylimidazol-4-amine oxide.
What is the SMILES notation for 5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxy-1-methylimidazol-4-amine oxide?
The canonical SMILES for 5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxy-1-methylimidazol-4-amine oxide is Cn1cnc([NH+]([O-])O)c1Sc1n[nH]c(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxy-1-methylimidazol-4-amine oxide?
The InChIKey is FMANSVGXHXHQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN6O2S/c1-18-6-14-10(19(20)21)11(18)22-12-15-9(16-17-12)7-2-4-8(13)5-3-7/h2-6,19-20H,1H3,(H,15,16,17).
What are the key properties of 5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxy-1-methylimidazol-4-amine oxide?
5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxy-1-methylimidazol-4-amine oxide has a molecular weight of 338.78 g/mol, XLogP of 1.41, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxy-1-methylimidazol-4-amine oxide is sourced from PubChem (CID 21141547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).