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

C16H13N5O4S — CID 1234935

IUPAC1-(4-methoxy-3-nitrophenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2n[nH]c(-c3ccncc3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13N5O4S/c1-25-14-3-2-11(8-12(14)21(23)24)13(22)9-26-16-18-15(19-20-16)10-4-6-17-7-5-10/h2-8H,9H2,1H3,(H,18,19,20)
InChIKeyQWVZQTKGZKJXIP-UHFFFAOYSA-N
MW371.38 g/mol
LogP2.76
Rot. Bonds7

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

1-(4-methoxy-3-nitrophenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 1234935) has the molecular formula C16H13N5O4S and a molecular weight of 371.38 g/mol. Its IUPAC name is 1-(4-methoxy-3-nitrophenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-methoxy-3-nitrophenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID1234935
Molecular FormulaC16H13N5O4S
Molecular Weight371.38 g/mol
Exact Mass371.07
IUPAC Name1-(4-methoxy-3-nitrophenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2n[nH]c(-c3ccncc3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13N5O4S/c1-25-14-3-2-11(8-12(14)21(23)24)13(22)9-26-16-18-15(19-20-16)10-4-6-17-7-5-10/h2-8H,9H2,1H3,(H,18,19,20)
InChIKeyQWVZQTKGZKJXIP-UHFFFAOYSA-N
XLogP2.76
TPSA123.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 52.76
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-(4-methoxy-3-nitrophenyl)-2-[(5-pyridin-4-yl-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-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2062299
4-(3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl)pyridine
CID 46882218
1-(4-methoxyphenyl)-2-[(4-phenyl-5-pyridin-3-yl-4H-1,2,4-triazol-3-yl)thio]ethanone
CID 1156619
1-(4-Methoxyphenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1364278
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxy-3-nitrophenyl)ethanone
CID 693015
Cambridge id 6614460
CID 715391
1-(4-methoxyphenyl)-2-{[4-(prop-2-en-1-yl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethanone
CID 1071194
Cambridge id 5934851
CID 1117231
2-[[4-(4-Methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone
CID 1241336
2-[[4-(2-Fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 11742874
2-(4-Ethyl-5-(4-pyridyl)(1,2,4-triazol-3-ylthio))-1-(4-methoxyphenyl)ethan-1-o ne
CID 1143258
2-{[4-(2-Ethoxyphenyl)-5-(pyridin-3-YL)-4H-1,2,4-triazol-3-YL]sulfanyl}-1-(3-nitrophenyl)ethan-1-one
CID 5223988

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-3-nitrophenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(4-methoxy-3-nitrophenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 1234935) is 1-(4-methoxy-3-nitrophenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(4-methoxy-3-nitrophenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(4-methoxy-3-nitrophenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is COc1ccc(C(=O)CSc2n[nH]c(-c3ccncc3)n2)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-methoxy-3-nitrophenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is QWVZQTKGZKJXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O4S/c1-25-14-3-2-11(8-12(14)21(23)24)13(22)9-26-16-18-15(19-20-16)10-4-6-17-7-5-10/h2-8H,9H2,1H3,(H,18,19,20).
What are the key properties of 1-(4-methoxy-3-nitrophenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(4-methoxy-3-nitrophenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 371.38 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-3-nitrophenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 1234935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).