N-ethyl-N-[(3-fluorophenyl)methyl]-2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C19H19FN4OS2 — CID 24607960

IUPACN-ethyl-N-[(3-fluorophenyl)methyl]-2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCN(Cc1cccc(F)c1)C(=O)CSc1n[nH]c(/C=C/c2cccs2)n1
InChIInChI=1S/C19H19FN4OS2/c1-2-24(12-14-5-3-6-15(20)11-14)18(25)13-27-19-21-17(22-23-19)9-8-16-7-4-10-26-16/h3-11H,2,12-13H2,1H3,(H,21,22,23)/b9-8+
InChIKeyARVSANNKVNGEFJ-CMDGGOBGSA-N
MW402.52 g/mol
LogP4.32
Rot. Bonds8

About N-ethyl-N-[(3-fluorophenyl)methyl]-2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-ethyl-N-[(3-fluorophenyl)methyl]-2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 24607960) has the molecular formula C19H19FN4OS2 and a molecular weight of 402.52 g/mol. Its IUPAC name is N-ethyl-N-[(3-fluorophenyl)methyl]-2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-ethyl-N-[(3-fluorophenyl)methyl]-2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID24607960
Molecular FormulaC19H19FN4OS2
Molecular Weight402.52 g/mol
Exact Mass402.10
IUPAC NameN-ethyl-N-[(3-fluorophenyl)methyl]-2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCN(Cc1cccc(F)c1)C(=O)CSc1n[nH]c(/C=C/c2cccs2)n1
InChIInChI=1S/C19H19FN4OS2/c1-2-24(12-14-5-3-6-15(20)11-14)18(25)13-27-19-21-17(22-23-19)9-8-16-7-4-10-26-16/h3-11H,2,12-13H2,1H3,(H,21,22,23)/b9-8+
InChIKeyARVSANNKVNGEFJ-CMDGGOBGSA-N
XLogP4.32
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2,5-dimethyl-4-[2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
CID 16606047
1-piperidin-1-yl-2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17455198
N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24607940
2-chloro-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide
CID 9317159
N-ethyl-N-[(3-fluorophenyl)methyl]-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide
CID 60563776
N-ethyl-N-[(3-fluorophenyl)methyl]-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 41457888
2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide
CID 18101359
N-(prop-2-enylcarbamoyl)-2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 25494449
2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide
CID 8860215
N-ethyl-1-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 22830523
N-[(4-methylphenyl)methyl]-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 55518512
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24607977

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(3-fluorophenyl)methyl]-2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-ethyl-N-[(3-fluorophenyl)methyl]-2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 24607960) is N-ethyl-N-[(3-fluorophenyl)methyl]-2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-ethyl-N-[(3-fluorophenyl)methyl]-2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-ethyl-N-[(3-fluorophenyl)methyl]-2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCN(Cc1cccc(F)c1)C(=O)CSc1n[nH]c(/C=C/c2cccs2)n1.
What is the InChIKey of N-ethyl-N-[(3-fluorophenyl)methyl]-2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is ARVSANNKVNGEFJ-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H19FN4OS2/c1-2-24(12-14-5-3-6-15(20)11-14)18(25)13-27-19-21-17(22-23-19)9-8-16-7-4-10-26-16/h3-11H,2,12-13H2,1H3,(H,21,22,23)/b9-8+.
What are the key properties of N-ethyl-N-[(3-fluorophenyl)methyl]-2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-ethyl-N-[(3-fluorophenyl)methyl]-2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 402.52 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(3-fluorophenyl)methyl]-2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 24607960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).