1-(4-methoxy-3-nitrophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

C17H14N4O4S — CID 1117231

IUPAC1-(4-methoxy-3-nitrophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2n[nH]c(-c3ccccc3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H14N4O4S/c1-25-15-8-7-12(9-13(15)21(23)24)14(22)10-26-17-18-16(19-20-17)11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,18,19,20)
InChIKeyZSJYIJBQGSLVGT-UHFFFAOYSA-N
MW370.39 g/mol
LogP3.36
Rot. Bonds7

About 1-(4-methoxy-3-nitrophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-(4-methoxy-3-nitrophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 1117231) has the molecular formula C17H14N4O4S and a molecular weight of 370.39 g/mol. Its IUPAC name is 1-(4-methoxy-3-nitrophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-methoxy-3-nitrophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID1117231
Molecular FormulaC17H14N4O4S
Molecular Weight370.39 g/mol
Exact Mass370.07
IUPAC Name1-(4-methoxy-3-nitrophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2n[nH]c(-c3ccccc3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H14N4O4S/c1-25-15-8-7-12(9-13(15)21(23)24)14(22)10-26-17-18-16(19-20-17)11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,18,19,20)
InChIKeyZSJYIJBQGSLVGT-UHFFFAOYSA-N
XLogP3.36
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(4-methoxy-3-nitrophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone 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

1-(4-methoxy-3-nitrophenyl)-2-{[5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}ethanone
CID 1234935
2-{[4-allyl-5-(4-methoxybenzyl)-4H-1,2,4-triazol-3-yl]thio}-1-(3-nitrophenyl)ethanone
CID 1251266
2-[[5-[(4-Methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
CID 1251269
1-(4-methoxy-3-nitrophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2062299
N-(3-acetylphenyl)-2-{[5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 3646585
2-({4-methyl-5-[(4-methylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}thio)-1-(3-nitrophenyl)ethanone
CID 2232077
2-[[5-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43342246
2-[[5-[4-(3-methylphenoxy)-3-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 71555604
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxy-3-nitrophenyl)ethanone
CID 693015
3-ethyl-5-[(4-methoxy-3-nitrobenzyl)sulfanyl]-4H-1,2,4-triazole
CID 799711
Cambridge id 7119001
CID 1319779
Cambridge id 6584090
CID 2062300

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-3-nitrophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(4-methoxy-3-nitrophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 1117231) is 1-(4-methoxy-3-nitrophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(4-methoxy-3-nitrophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(4-methoxy-3-nitrophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is COc1ccc(C(=O)CSc2n[nH]c(-c3ccccc3)n2)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-methoxy-3-nitrophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is ZSJYIJBQGSLVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O4S/c1-25-15-8-7-12(9-13(15)21(23)24)14(22)10-26-17-18-16(19-20-17)11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,18,19,20).
What are the key properties of 1-(4-methoxy-3-nitrophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(4-methoxy-3-nitrophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 370.39 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-3-nitrophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 1117231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).