2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]acetamide

C20H18FN7OS — CID 55813224

IUPAC2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]acetamide
SMILESCCc1ccccc1-n1cnnc1SCC(=O)Nc1ccc(-n2cncn2)c(F)c1
InChIInChI=1S/C20H18FN7OS/c1-2-14-5-3-4-6-17(14)27-13-23-26-20(27)30-10-19(29)25-15-7-8-18(16(21)9-15)28-12-22-11-24-28/h3-9,11-13H,2,10H2,1H3,(H,25,29)
InChIKeyHCDOVHNRAHMBBK-UHFFFAOYSA-N
MW423.48 g/mol
LogP3.28
Rot. Bonds7

About 2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]acetamide

2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]acetamide (PubChem CID 55813224) has the molecular formula C20H18FN7OS and a molecular weight of 423.48 g/mol. Its IUPAC name is 2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]acetamide
PubChem CID55813224
Molecular FormulaC20H18FN7OS
Molecular Weight423.48 g/mol
Exact Mass423.13
IUPAC Name2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]acetamide
SMILESCCc1ccccc1-n1cnnc1SCC(=O)Nc1ccc(-n2cncn2)c(F)c1
InChIInChI=1S/C20H18FN7OS/c1-2-14-5-3-4-6-17(14)27-13-23-26-20(27)30-10-19(29)25-15-7-8-18(16(21)9-15)28-12-22-11-24-28/h3-9,11-13H,2,10H2,1H3,(H,25,29)
InChIKeyHCDOVHNRAHMBBK-UHFFFAOYSA-N
XLogP3.28
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 31778520
N-[3-[[2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]pyridine-4-carboxamide
CID 39678070
N-[4-(cyanomethyl)phenyl]-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55545894
2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(sulfamoylmethyl)phenyl]acetamide
CID 55546769
2-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 60809987
2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(methoxymethyl)phenyl]acetamide
CID 55714866
4-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]pentanamide;hydrochloride
CID 120560590
3-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]butanamide;hydrochloride
CID 119731498
2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-pyrrolidin-1-ylphenyl)acetamide
CID 35359833
N-[3-[3-fluoro-4-(1,2,4-triazol-1-yl)anilino]-3-oxo-1-phenylpropyl]benzamide
CID 55813284
3-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylpropanamide
CID 62726630
2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 40583843

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]acetamide?
The IUPAC name of 2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]acetamide (CID 55813224) is 2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]acetamide?
The canonical SMILES for 2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]acetamide is CCc1ccccc1-n1cnnc1SCC(=O)Nc1ccc(-n2cncn2)c(F)c1.
What is the InChIKey of 2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]acetamide?
The InChIKey is HCDOVHNRAHMBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN7OS/c1-2-14-5-3-4-6-17(14)27-13-23-26-20(27)30-10-19(29)25-15-7-8-18(16(21)9-15)28-12-22-11-24-28/h3-9,11-13H,2,10H2,1H3,(H,25,29).
What are the key properties of 2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]acetamide?
2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]acetamide has a molecular weight of 423.48 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]acetamide is sourced from PubChem (CID 55813224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).