[3-methyl-2-[2-(2-nitrophenyl)ethylsulfanyl]imidazol-4-yl]methanol

C13H15N3O3S — CID 66150464

IUPAC[3-methyl-2-[2-(2-nitrophenyl)ethylsulfanyl]imidazol-4-yl]methanol
SMILESCn1c(CO)cnc1SCCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O3S/c1-15-11(9-17)8-14-13(15)20-7-6-10-4-2-3-5-12(10)16(18)19/h2-5,8,17H,6-7,9H2,1H3
InChIKeyAGCRIGUXZHJMQI-UHFFFAOYSA-N
MW293.35 g/mol
LogP2.16
Rot. Bonds6

About [3-methyl-2-[2-(2-nitrophenyl)ethylsulfanyl]imidazol-4-yl]methanol

[3-methyl-2-[2-(2-nitrophenyl)ethylsulfanyl]imidazol-4-yl]methanol (PubChem CID 66150464) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is [3-methyl-2-[2-(2-nitrophenyl)ethylsulfanyl]imidazol-4-yl]methanol.

Molecular Properties

Compound Name[3-methyl-2-[2-(2-nitrophenyl)ethylsulfanyl]imidazol-4-yl]methanol
PubChem CID66150464
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name[3-methyl-2-[2-(2-nitrophenyl)ethylsulfanyl]imidazol-4-yl]methanol
SMILESCn1c(CO)cnc1SCCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O3S/c1-15-11(9-17)8-14-13(15)20-7-6-10-4-2-3-5-12(10)16(18)19/h2-5,8,17H,6-7,9H2,1H3
InChIKeyAGCRIGUXZHJMQI-UHFFFAOYSA-N
XLogP2.16
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-methyl-2-[2-(2-nitrophenyl)ethylsulfanyl]imidazol-4-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(2-fluoro-6-nitrophenyl)methylsulfanyl]-3-methylimidazol-4-yl]methanol
CID 111537005
[2-[(6-methoxy-3-nitro-2-pyridinyl)sulfanyl]-3-methylimidazol-4-yl]methanol
CID 115323202
methanol;(2-nitrophenyl)methanol
CID 70046885
(2-nitrophenyl)methanol
CID 11923
2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-1-(2-methylphenyl)ethanone
CID 111825191
[3-methyl-2-(3-methyl-5-nitroimidazol-4-yl)sulfanylimidazol-4-yl]methanol
CID 66149847
[3-methyl-2-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]imidazol-4-yl]methanol
CID 82891573
2-[2-(2-nitrophenyl)ethylsulfanyl]pyridine-3-carboxylic acid
CID 63062958
[3-methyl-2-(pyrazol-1-ylmethylsulfanyl)imidazol-4-yl]methanol
CID 107421679
3-[2-(2-nitrophenyl)ethylsulfanyl]phenol
CID 104590863
2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-(1-phenylethyl)propanamide
CID 71984519
[3-methyl-2-[3-(3-methylphenoxy)propylsulfanyl]imidazol-4-yl]methanol
CID 66150900

Frequently Asked Questions

What is the IUPAC name of [3-methyl-2-[2-(2-nitrophenyl)ethylsulfanyl]imidazol-4-yl]methanol?
The IUPAC name of [3-methyl-2-[2-(2-nitrophenyl)ethylsulfanyl]imidazol-4-yl]methanol (CID 66150464) is [3-methyl-2-[2-(2-nitrophenyl)ethylsulfanyl]imidazol-4-yl]methanol.
What is the SMILES notation for [3-methyl-2-[2-(2-nitrophenyl)ethylsulfanyl]imidazol-4-yl]methanol?
The canonical SMILES for [3-methyl-2-[2-(2-nitrophenyl)ethylsulfanyl]imidazol-4-yl]methanol is Cn1c(CO)cnc1SCCc1ccccc1[N+](=O)[O-].
What is the InChIKey of [3-methyl-2-[2-(2-nitrophenyl)ethylsulfanyl]imidazol-4-yl]methanol?
The InChIKey is AGCRIGUXZHJMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-15-11(9-17)8-14-13(15)20-7-6-10-4-2-3-5-12(10)16(18)19/h2-5,8,17H,6-7,9H2,1H3.
What are the key properties of [3-methyl-2-[2-(2-nitrophenyl)ethylsulfanyl]imidazol-4-yl]methanol?
[3-methyl-2-[2-(2-nitrophenyl)ethylsulfanyl]imidazol-4-yl]methanol has a molecular weight of 293.35 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-2-[2-(2-nitrophenyl)ethylsulfanyl]imidazol-4-yl]methanol is sourced from PubChem (CID 66150464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).