N-[1-(2,5-difluorophenyl)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide

C16H14F2N4OS2 — CID 46587972

IUPACN-[1-(2,5-difluorophenyl)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
SMILESCC(NC(=O)Cn1c(-c2cccs2)n[nH]c1=S)c1cc(F)ccc1F
InChIInChI=1S/C16H14F2N4OS2/c1-9(11-7-10(17)4-5-12(11)18)19-14(23)8-22-15(20-21-16(22)24)13-3-2-6-25-13/h2-7,9H,8H2,1H3,(H,19,23)(H,21,24)
InChIKeyIBFOZOSEVDEIPU-UHFFFAOYSA-N
MW380.45 g/mol
LogP3.82
Rot. Bonds5

About N-[1-(2,5-difluorophenyl)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide

N-[1-(2,5-difluorophenyl)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide (PubChem CID 46587972) has the molecular formula C16H14F2N4OS2 and a molecular weight of 380.45 g/mol. Its IUPAC name is N-[1-(2,5-difluorophenyl)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[1-(2,5-difluorophenyl)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
PubChem CID46587972
Molecular FormulaC16H14F2N4OS2
Molecular Weight380.45 g/mol
Exact Mass380.06
IUPAC NameN-[1-(2,5-difluorophenyl)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
SMILESCC(NC(=O)Cn1c(-c2cccs2)n[nH]c1=S)c1cc(F)ccc1F
InChIInChI=1S/C16H14F2N4OS2/c1-9(11-7-10(17)4-5-12(11)18)19-14(23)8-22-15(20-21-16(22)24)13-3-2-6-25-13/h2-7,9H,8H2,1H3,(H,19,23)(H,21,24)
InChIKeyIBFOZOSEVDEIPU-UHFFFAOYSA-N
XLogP3.82
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[1-(2,5-difluorophenyl)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide 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

N-(3-methylbutan-2-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 46666252
N-(1-naphthalen-2-ylethyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 46599170
N-heptan-2-yl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 46571169
N-(6-methyl-2-pyridinyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 17425112
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 27797565
4-[(2,5-difluorophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 63794475
N-(2,4-dimethylphenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 36704967
N-(3-ethylpent-1-yn-3-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 18165966
(2R)-N-[(1S)-1-(3-fluorophenyl)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 95151028
N-[3-[[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]amino]phenyl]thiophene-2-carboxamide
CID 46553213
N-(4-cyclopropyl-1,3-thiazol-2-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 32867306
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 55501653

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-difluorophenyl)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide?
The IUPAC name of N-[1-(2,5-difluorophenyl)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide (CID 46587972) is N-[1-(2,5-difluorophenyl)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide.
What is the SMILES notation for N-[1-(2,5-difluorophenyl)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide?
The canonical SMILES for N-[1-(2,5-difluorophenyl)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide is CC(NC(=O)Cn1c(-c2cccs2)n[nH]c1=S)c1cc(F)ccc1F.
What is the InChIKey of N-[1-(2,5-difluorophenyl)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide?
The InChIKey is IBFOZOSEVDEIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N4OS2/c1-9(11-7-10(17)4-5-12(11)18)19-14(23)8-22-15(20-21-16(22)24)13-3-2-6-25-13/h2-7,9H,8H2,1H3,(H,19,23)(H,21,24).
What are the key properties of N-[1-(2,5-difluorophenyl)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide?
N-[1-(2,5-difluorophenyl)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide has a molecular weight of 380.45 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-difluorophenyl)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide is sourced from PubChem (CID 46587972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).