1-[[5-[3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

C21H17N5O4S — CID 159203803

IUPAC1-[[5-[3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSc1n[nH]c(-c2cc(-c3c(-c4ccccc4)noc3C)cc([N+](=O)[O-])c2)n1
InChIInChI=1S/C21H17N5O4S/c1-12(27)11-31-21-22-20(23-24-21)16-8-15(9-17(10-16)26(28)29)18-13(2)30-25-19(18)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,22,23,24)
InChIKeyILNOPIGOBZZGFQ-UHFFFAOYSA-N
MW435.47 g/mol
LogP4.69
Rot. Bonds7

About 1-[[5-[3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

1-[[5-[3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (PubChem CID 159203803) has the molecular formula C21H17N5O4S and a molecular weight of 435.47 g/mol. Its IUPAC name is 1-[[5-[3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.

Molecular Properties

Compound Name1-[[5-[3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
PubChem CID159203803
Molecular FormulaC21H17N5O4S
Molecular Weight435.47 g/mol
Exact Mass435.10
IUPAC Name1-[[5-[3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSc1n[nH]c(-c2cc(-c3c(-c4ccccc4)noc3C)cc([N+](=O)[O-])c2)n1
InChIInChI=1S/C21H17N5O4S/c1-12(27)11-31-21-22-20(23-24-21)16-8-15(9-17(10-16)26(28)29)18-13(2)30-25-19(18)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,22,23,24)
InChIKeyILNOPIGOBZZGFQ-UHFFFAOYSA-N
XLogP4.69
TPSA127.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 54.69
H-Bond Donors ≤ 51
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 1-[[5-[3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one 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

[3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]-methoxy-oxoazanium
CID 123834787
2-[[5-[3-(hydroxyamino)-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 144951598
1-[[5-[3-(1-methyl-2-phenylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 126610574
3-[3-(2-hydroxyprop-2-enylsulfanyl)-1H-1,2,4-triazol-5-yl]-N-(2-methylpropyl)-5-nitrobenzamide
CID 158577225
2-[[5-[3-(2-carbamoyl-4-methyl-1H-indol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118478264
1-[[5-(3,4-dihydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 137141190
N-benzhydryl-2-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4963035
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
CID 7897833
2-[4-[3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-nitrophenyl]pyrazol-1-yl]acetic acid
CID 118478261
N-(4-methyl-2-nitrophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7556707
1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 7896774
1-[[5-(3-fluoro-5-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 126610604

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The IUPAC name of 1-[[5-[3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (CID 159203803) is 1-[[5-[3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.
What is the SMILES notation for 1-[[5-[3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The canonical SMILES for 1-[[5-[3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is CC(=O)CSc1n[nH]c(-c2cc(-c3c(-c4ccccc4)noc3C)cc([N+](=O)[O-])c2)n1.
What is the InChIKey of 1-[[5-[3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The InChIKey is ILNOPIGOBZZGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O4S/c1-12(27)11-31-21-22-20(23-24-21)16-8-15(9-17(10-16)26(28)29)18-13(2)30-25-19(18)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,22,23,24).
What are the key properties of 1-[[5-[3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
1-[[5-[3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one has a molecular weight of 435.47 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is sourced from PubChem (CID 159203803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).