4-fluoro-N'-[2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]benzohydrazide

C21H18FN5O3S — CID 55309164

IUPAC4-fluoro-N'-[2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]benzohydrazide
SMILESCOc1ccc2c(C)cc3nnc(SCC(=O)NNC(=O)c4ccc(F)cc4)n3c2c1
InChIInChI=1S/C21H18FN5O3S/c1-12-9-18-23-26-21(27(18)17-10-15(30-2)7-8-16(12)17)31-11-19(28)24-25-20(29)13-3-5-14(22)6-4-13/h3-10H,11H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyXREQRFDJPRDXSF-UHFFFAOYSA-N
MW439.47 g/mol
LogP2.89
Rot. Bonds5

About 4-fluoro-N'-[2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]benzohydrazide

4-fluoro-N'-[2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]benzohydrazide (PubChem CID 55309164) has the molecular formula C21H18FN5O3S and a molecular weight of 439.47 g/mol. Its IUPAC name is 4-fluoro-N'-[2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]benzohydrazide.

Molecular Properties

Compound Name4-fluoro-N'-[2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]benzohydrazide
PubChem CID55309164
Molecular FormulaC21H18FN5O3S
Molecular Weight439.47 g/mol
Exact Mass439.11
IUPAC Name4-fluoro-N'-[2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]benzohydrazide
SMILESCOc1ccc2c(C)cc3nnc(SCC(=O)NNC(=O)c4ccc(F)cc4)n3c2c1
InChIInChI=1S/C21H18FN5O3S/c1-12-9-18-23-26-21(27(18)17-10-15(30-2)7-8-16(12)17)31-11-19(28)24-25-20(29)13-3-5-14(22)6-4-13/h3-10H,11H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyXREQRFDJPRDXSF-UHFFFAOYSA-N
XLogP2.89
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-fluoro-N'-[2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]benzohydrazide 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-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 16509917
N-[1-(4-bromophenyl)ethyl]-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 112776187
2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-nitrophenyl)acetamide
CID 29332253
1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline
CID 16509922
2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone
CID 112776277
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 2566320
N-(4-chloro-2-nitrophenyl)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 55309064
N-(2,4-difluorophenyl)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 16567171
1-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline
CID 112776222
N'-[2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetyl]benzohydrazide
CID 2546662
6-amino-1-cyclopropyl-5-[2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]pyrimidine-2,4-dione
CID 55578410
(2R)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(3-methoxyphenyl)propanamide
CID 40973914

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N'-[2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]benzohydrazide?
The IUPAC name of 4-fluoro-N'-[2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]benzohydrazide (CID 55309164) is 4-fluoro-N'-[2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]benzohydrazide.
What is the SMILES notation for 4-fluoro-N'-[2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]benzohydrazide?
The canonical SMILES for 4-fluoro-N'-[2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]benzohydrazide is COc1ccc2c(C)cc3nnc(SCC(=O)NNC(=O)c4ccc(F)cc4)n3c2c1.
What is the InChIKey of 4-fluoro-N'-[2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]benzohydrazide?
The InChIKey is XREQRFDJPRDXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O3S/c1-12-9-18-23-26-21(27(18)17-10-15(30-2)7-8-16(12)17)31-11-19(28)24-25-20(29)13-3-5-14(22)6-4-13/h3-10H,11H2,1-2H3,(H,24,28)(H,25,29).
What are the key properties of 4-fluoro-N'-[2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]benzohydrazide?
4-fluoro-N'-[2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]benzohydrazide has a molecular weight of 439.47 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N'-[2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]benzohydrazide is sourced from PubChem (CID 55309164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).