2-[(4-methylphenoxy)methyl]-4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-1,3-thiazole

C20H17N5O3S — CID 52887226

IUPAC2-[(4-methylphenoxy)methyl]-4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-1,3-thiazole
SMILESCc1ccc(OCc2nc(Cn3cnc(-c4cccc([N+](=O)[O-])c4)n3)cs2)cc1
InChIInChI=1S/C20H17N5O3S/c1-14-5-7-18(8-6-14)28-11-19-22-16(12-29-19)10-24-13-21-20(23-24)15-3-2-4-17(9-15)25(26)27/h2-9,12-13H,10-11H2,1H3
InChIKeyOMQVTRMABSXJNC-UHFFFAOYSA-N
MW407.46 g/mol
LogP4.25
Rot. Bonds7

About 2-[(4-methylphenoxy)methyl]-4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-1,3-thiazole

2-[(4-methylphenoxy)methyl]-4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-1,3-thiazole (PubChem CID 52887226) has the molecular formula C20H17N5O3S and a molecular weight of 407.46 g/mol. Its IUPAC name is 2-[(4-methylphenoxy)methyl]-4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[(4-methylphenoxy)methyl]-4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-1,3-thiazole
PubChem CID52887226
Molecular FormulaC20H17N5O3S
Molecular Weight407.46 g/mol
Exact Mass407.11
IUPAC Name2-[(4-methylphenoxy)methyl]-4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-1,3-thiazole
SMILESCc1ccc(OCc2nc(Cn3cnc(-c4cccc([N+](=O)[O-])c4)n3)cs2)cc1
InChIInChI=1S/C20H17N5O3S/c1-14-5-7-18(8-6-14)28-11-19-22-16(12-29-19)10-24-13-21-20(23-24)15-3-2-4-17(9-15)25(26)27/h2-9,12-13H,10-11H2,1H3
InChIKeyOMQVTRMABSXJNC-UHFFFAOYSA-N
XLogP4.25
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(4-methylphenoxy)methyl]-4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-1,3-thiazole 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

4-[(2-chloro-4-nitrophenoxy)methyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole
CID 52545143
4-(3-nitrophenyl)-2-(phenoxymethyl)-1,3-thiazole
CID 9174104
1-(3-methoxypropyl)-3-(3-nitrophenyl)-1,2,4-triazole
CID 99788506
2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol
CID 115622124
1-[[4-(4-methylphenyl)phenoxy]methyl]-3-nitrobenzene
CID 894550
1-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]butan-2-one
CID 113231123
1-[(4-methylphenyl)methyl]-3-(4-nitrophenyl)-1,2,4-triazole
CID 60617431
[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methanamine;hydrochloride
CID 127501309
1-[(2S)-2-methoxy-2-phenylethyl]-3-(3-nitrophenyl)-1,2,4-triazole
CID 124729801
2-[(4-fluorophenoxy)methyl]-4-[(4-methyl-2-nitrophenoxy)methyl]-1,3-thiazole
CID 16960575
2-[4-(4-methylphenyl)phenoxy]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 19180746
5-[(4-nitrophenoxy)methyl]-3-(3-nitrophenyl)-1H-1,2,4-triazole
CID 53264626

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenoxy)methyl]-4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-[(4-methylphenoxy)methyl]-4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-1,3-thiazole (CID 52887226) is 2-[(4-methylphenoxy)methyl]-4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-[(4-methylphenoxy)methyl]-4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-[(4-methylphenoxy)methyl]-4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-1,3-thiazole is Cc1ccc(OCc2nc(Cn3cnc(-c4cccc([N+](=O)[O-])c4)n3)cs2)cc1.
What is the InChIKey of 2-[(4-methylphenoxy)methyl]-4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-1,3-thiazole?
The InChIKey is OMQVTRMABSXJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3S/c1-14-5-7-18(8-6-14)28-11-19-22-16(12-29-19)10-24-13-21-20(23-24)15-3-2-4-17(9-15)25(26)27/h2-9,12-13H,10-11H2,1H3.
What are the key properties of 2-[(4-methylphenoxy)methyl]-4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-1,3-thiazole?
2-[(4-methylphenoxy)methyl]-4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-1,3-thiazole has a molecular weight of 407.46 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenoxy)methyl]-4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 52887226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).