2-[[1-(4-nitrophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole

C16H11N5O3S — CID 90643696

IUPAC2-[[1-(4-nitrophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole
SMILESO=[N+]([O-])c1ccc(-n2cc(CSc3nc4ccccc4o3)nn2)cc1
InChIInChI=1S/C16H11N5O3S/c22-21(23)13-7-5-12(6-8-13)20-9-11(18-19-20)10-25-16-17-14-3-1-2-4-15(14)24-16/h1-9H,10H2
InChIKeyUSWACCOSSLXYJD-UHFFFAOYSA-N
MW353.36 g/mol
LogP3.61
Rot. Bonds5

About 2-[[1-(4-nitrophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole

2-[[1-(4-nitrophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole (PubChem CID 90643696) has the molecular formula C16H11N5O3S and a molecular weight of 353.36 g/mol. Its IUPAC name is 2-[[1-(4-nitrophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[[1-(4-nitrophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole
PubChem CID90643696
Molecular FormulaC16H11N5O3S
Molecular Weight353.36 g/mol
Exact Mass353.06
IUPAC Name2-[[1-(4-nitrophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole
SMILESO=[N+]([O-])c1ccc(-n2cc(CSc3nc4ccccc4o3)nn2)cc1
InChIInChI=1S/C16H11N5O3S/c22-21(23)13-7-5-12(6-8-13)20-9-11(18-19-20)10-25-16-17-14-3-1-2-4-15(14)24-16/h1-9H,10H2
InChIKeyUSWACCOSSLXYJD-UHFFFAOYSA-N
XLogP3.61
TPSA99.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 53.61
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-[[1-(4-nitrophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole 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-(3,4-dimethylphenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole
CID 90643682
2-[[1-(2-fluorophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole
CID 90643681
4-[[5-(1-benzofuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(4-nitrophenyl)triazole
CID 146015176
2-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]benzonitrile
CID 155814310
4-butyl-1-(4-nitrophenyl)triazole
CID 122455319
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[5-(4-nitrophenyl)furan-2-yl]ethanone
CID 2979869
2-[[1-(3-nitrophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazole
CID 57382660
1-(4-methylphenyl)-4-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]triazole
CID 146015147
2-[[1-(3-nitrophenyl)triazol-4-yl]methylsulfanyl]-3-phenylquinazolin-4-one
CID 59052586
6-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]chromen-2-one
CID 118709909
4-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]-1-[[1-(4-bromophenyl)triazol-4-yl]methyl]piperazin-2-one
CID 166347183
(E)-N-[3-[[1-(4-nitrophenyl)triazol-4-yl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-yl]-1-thiophen-2-ylmethanimine
CID 155490752

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-nitrophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole?
The IUPAC name of 2-[[1-(4-nitrophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole (CID 90643696) is 2-[[1-(4-nitrophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[[1-(4-nitrophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole?
The canonical SMILES for 2-[[1-(4-nitrophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole is O=[N+]([O-])c1ccc(-n2cc(CSc3nc4ccccc4o3)nn2)cc1.
What is the InChIKey of 2-[[1-(4-nitrophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole?
The InChIKey is USWACCOSSLXYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N5O3S/c22-21(23)13-7-5-12(6-8-13)20-9-11(18-19-20)10-25-16-17-14-3-1-2-4-15(14)24-16/h1-9H,10H2.
What are the key properties of 2-[[1-(4-nitrophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole?
2-[[1-(4-nitrophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole has a molecular weight of 353.36 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-nitrophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole is sourced from PubChem (CID 90643696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).