1-[4-(3-nitrophenyl)sulfanyl-5-propan-2-yl-1H-imidazol-2-yl]ethanol

C14H17N3O3S — CID 22130284

IUPAC1-[4-(3-nitrophenyl)sulfanyl-5-propan-2-yl-1H-imidazol-2-yl]ethanol
SMILESCC(C)c1[nH]c(C(C)O)nc1Sc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H17N3O3S/c1-8(2)12-14(16-13(15-12)9(3)18)21-11-6-4-5-10(7-11)17(19)20/h4-9,18H,1-3H3,(H,15,16)
InChIKeyRFIAJZMXJPBSQP-UHFFFAOYSA-N
MW307.38 g/mol
LogP3.65
Rot. Bonds5

About 1-[4-(3-nitrophenyl)sulfanyl-5-propan-2-yl-1H-imidazol-2-yl]ethanol

1-[4-(3-nitrophenyl)sulfanyl-5-propan-2-yl-1H-imidazol-2-yl]ethanol (PubChem CID 22130284) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 1-[4-(3-nitrophenyl)sulfanyl-5-propan-2-yl-1H-imidazol-2-yl]ethanol.

Molecular Properties

Compound Name1-[4-(3-nitrophenyl)sulfanyl-5-propan-2-yl-1H-imidazol-2-yl]ethanol
PubChem CID22130284
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name1-[4-(3-nitrophenyl)sulfanyl-5-propan-2-yl-1H-imidazol-2-yl]ethanol
SMILESCC(C)c1[nH]c(C(C)O)nc1Sc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H17N3O3S/c1-8(2)12-14(16-13(15-12)9(3)18)21-11-6-4-5-10(7-11)17(19)20/h4-9,18H,1-3H3,(H,15,16)
InChIKeyRFIAJZMXJPBSQP-UHFFFAOYSA-N
XLogP3.65
TPSA92.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-(3-nitrophenyl)sulfanyl-5-propan-2-yl-1H-imidazol-2-yl]ethanol 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-[1-[4-(3-nitrophenyl)sulfanyl-5-propan-2-yl-1H-imidazol-2-yl]propoxy]ethyl acetate
CID 22130699
1-nitro-3-propan-2-ylsulfanylbenzene
CID 12505027
2-[[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methoxy]ethanol
CID 54349710
2-(3-nitrophenyl)sulfanylpropanenitrile
CID 130608330
3-[1-methyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]propanoic acid
CID 67558753
N-[[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl]acetamide
CID 22130357
1-[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]-N-methylmethanamine
CID 54099823
2-[[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl]guanidine
CID 22130668
5-bromo-2-(3-nitrophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106480138
3-(3-nitrophenyl)sulfanyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide
CID 11404240
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
3-(3-nitrophenyl)pentane-2,4-diol
CID 10376360

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-nitrophenyl)sulfanyl-5-propan-2-yl-1H-imidazol-2-yl]ethanol?
The IUPAC name of 1-[4-(3-nitrophenyl)sulfanyl-5-propan-2-yl-1H-imidazol-2-yl]ethanol (CID 22130284) is 1-[4-(3-nitrophenyl)sulfanyl-5-propan-2-yl-1H-imidazol-2-yl]ethanol.
What is the SMILES notation for 1-[4-(3-nitrophenyl)sulfanyl-5-propan-2-yl-1H-imidazol-2-yl]ethanol?
The canonical SMILES for 1-[4-(3-nitrophenyl)sulfanyl-5-propan-2-yl-1H-imidazol-2-yl]ethanol is CC(C)c1[nH]c(C(C)O)nc1Sc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-(3-nitrophenyl)sulfanyl-5-propan-2-yl-1H-imidazol-2-yl]ethanol?
The InChIKey is RFIAJZMXJPBSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-8(2)12-14(16-13(15-12)9(3)18)21-11-6-4-5-10(7-11)17(19)20/h4-9,18H,1-3H3,(H,15,16).
What are the key properties of 1-[4-(3-nitrophenyl)sulfanyl-5-propan-2-yl-1H-imidazol-2-yl]ethanol?
1-[4-(3-nitrophenyl)sulfanyl-5-propan-2-yl-1H-imidazol-2-yl]ethanol has a molecular weight of 307.38 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-nitrophenyl)sulfanyl-5-propan-2-yl-1H-imidazol-2-yl]ethanol is sourced from PubChem (CID 22130284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).