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

C12H10ClN6O2S- — CID 21141548

IUPACN-[5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-methylimidazol-4-yl]-N-oxidohydroxylamine
SMILESCn1cnc(N([O-])O)c1Sc1n[nH]c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C12H10ClN6O2S/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/h2-6,20H,1H3,(H,15,16,17)/q-1
InChIKeyXDVANJJRYULJPO-UHFFFAOYSA-N
MW337.77 g/mol
LogP2.70
Rot. Bonds4

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

N-[5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-methylimidazol-4-yl]-N-oxidohydroxylamine (PubChem CID 21141548) has the molecular formula C12H10ClN6O2S- and a molecular weight of 337.77 g/mol. Its IUPAC name is N-[5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-methylimidazol-4-yl]-N-oxidohydroxylamine.

Molecular Properties

Compound NameN-[5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-methylimidazol-4-yl]-N-oxidohydroxylamine
PubChem CID21141548
Molecular FormulaC12H10ClN6O2S-
Molecular Weight337.77 g/mol
Exact Mass337.03
IUPAC NameN-[5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-methylimidazol-4-yl]-N-oxidohydroxylamine
SMILESCn1cnc(N([O-])O)c1Sc1n[nH]c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C12H10ClN6O2S/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/h2-6,20H,1H3,(H,15,16,17)/q-1
InChIKeyXDVANJJRYULJPO-UHFFFAOYSA-N
XLogP2.70
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.77
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 N-[5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-methylimidazol-4-yl]-N-oxidohydroxylamine?
The IUPAC name of N-[5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-methylimidazol-4-yl]-N-oxidohydroxylamine (CID 21141548) is N-[5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-methylimidazol-4-yl]-N-oxidohydroxylamine.
What is the SMILES notation for N-[5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-methylimidazol-4-yl]-N-oxidohydroxylamine?
The canonical SMILES for N-[5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-methylimidazol-4-yl]-N-oxidohydroxylamine is Cn1cnc(N([O-])O)c1Sc1n[nH]c(-c2ccc(Cl)cc2)n1.
What is the InChIKey of N-[5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-methylimidazol-4-yl]-N-oxidohydroxylamine?
The InChIKey is XDVANJJRYULJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN6O2S/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/h2-6,20H,1H3,(H,15,16,17)/q-1.
What are the key properties of N-[5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-methylimidazol-4-yl]-N-oxidohydroxylamine?
N-[5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-methylimidazol-4-yl]-N-oxidohydroxylamine has a molecular weight of 337.77 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-methylimidazol-4-yl]-N-oxidohydroxylamine is sourced from PubChem (CID 21141548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).