N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]thiohydroxylamine

C15H16N4O3S — CID 142359054

IUPACN-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]thiohydroxylamine
SMILESCOc1cccc(OC)c1-n1c(NS)nnc1-c1ccc(C)o1
InChIInChI=1S/C15H16N4O3S/c1-9-7-8-12(22-9)14-16-17-15(18-23)19(14)13-10(20-2)5-4-6-11(13)21-3/h4-8,23H,1-3H3,(H,17,18)
InChIKeySNTSGDVLVBHFKS-UHFFFAOYSA-N
MW332.39 g/mol
LogP3.11
Rot. Bonds5

About N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]thiohydroxylamine

N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]thiohydroxylamine (PubChem CID 142359054) has the molecular formula C15H16N4O3S and a molecular weight of 332.39 g/mol. Its IUPAC name is N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]thiohydroxylamine.

Molecular Properties

Compound NameN-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]thiohydroxylamine
PubChem CID142359054
Molecular FormulaC15H16N4O3S
Molecular Weight332.39 g/mol
Exact Mass332.09
IUPAC NameN-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]thiohydroxylamine
SMILESCOc1cccc(OC)c1-n1c(NS)nnc1-c1ccc(C)o1
InChIInChI=1S/C15H16N4O3S/c1-9-7-8-12(22-9)14-16-17-15(18-23)19(14)13-10(20-2)5-4-6-11(13)21-3/h4-8,23H,1-3H3,(H,17,18)
InChIKeySNTSGDVLVBHFKS-UHFFFAOYSA-N
XLogP3.11
TPSA74.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazole
CID 134542777
(1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methoxypyrimidin-2-yl)propane-2-sulfonamide
CID 139472846
(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methoxypyrimidin-2-yl)propane-2-sulfonamide
CID 139472847
(1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methyl-2-pyridinyl)propane-2-sulfonamide
CID 134552294
(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxypropane-2-sulfonamide
CID 134552923
methyl 3-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]benzoate
CID 135341194
(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(1,3-thiazol-4-yl)propane-2-sulfonamide
CID 139463045
(E)-4-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]but-3-en-2-ol
CID 135340253
(2R,3S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)-3-hydroxybutane-2-sulfonamide
CID 134543815
(2R,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-3-hydroxy-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide
CID 134552926
(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)-3-hydroxybutane-2-sulfonamide
CID 134542882
(1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoro-1-methyl-2H-pyrimidin-2-yl)-1-hydroxypropane-2-sulfonamide
CID 155417600

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]thiohydroxylamine?
The IUPAC name of N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]thiohydroxylamine (CID 142359054) is N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]thiohydroxylamine.
What is the SMILES notation for N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]thiohydroxylamine?
The canonical SMILES for N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]thiohydroxylamine is COc1cccc(OC)c1-n1c(NS)nnc1-c1ccc(C)o1.
What is the InChIKey of N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]thiohydroxylamine?
The InChIKey is SNTSGDVLVBHFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3S/c1-9-7-8-12(22-9)14-16-17-15(18-23)19(14)13-10(20-2)5-4-6-11(13)21-3/h4-8,23H,1-3H3,(H,17,18).
What are the key properties of N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]thiohydroxylamine?
N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]thiohydroxylamine has a molecular weight of 332.39 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]thiohydroxylamine is sourced from PubChem (CID 142359054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).