N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-(4-fluorophenyl)-2-methylpropanamide

C16H21FN4OS — CID 71983996

IUPACN-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-(4-fluorophenyl)-2-methylpropanamide
SMILESCCc1n[nH]c(=S)n1CCNC(=O)C(C)(C)c1ccc(F)cc1
InChIInChI=1S/C16H21FN4OS/c1-4-13-19-20-15(23)21(13)10-9-18-14(22)16(2,3)11-5-7-12(17)8-6-11/h5-8H,4,9-10H2,1-3H3,(H,18,22)(H,20,23)
InChIKeyUQLYMRILGVKVOI-UHFFFAOYSA-N
MW336.44 g/mol
LogP2.74
Rot. Bonds6

About N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-(4-fluorophenyl)-2-methylpropanamide

N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-(4-fluorophenyl)-2-methylpropanamide (PubChem CID 71983996) has the molecular formula C16H21FN4OS and a molecular weight of 336.44 g/mol. Its IUPAC name is N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-(4-fluorophenyl)-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-(4-fluorophenyl)-2-methylpropanamide
PubChem CID71983996
Molecular FormulaC16H21FN4OS
Molecular Weight336.44 g/mol
Exact Mass336.14
IUPAC NameN-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-(4-fluorophenyl)-2-methylpropanamide
SMILESCCc1n[nH]c(=S)n1CCNC(=O)C(C)(C)c1ccc(F)cc1
InChIInChI=1S/C16H21FN4OS/c1-4-13-19-20-15(23)21(13)10-9-18-14(22)16(2,3)11-5-7-12(17)8-6-11/h5-8H,4,9-10H2,1-3H3,(H,18,22)(H,20,23)
InChIKeyUQLYMRILGVKVOI-UHFFFAOYSA-N
XLogP2.74
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-(4-fluorophenyl)-2-methylpropanamide?
The IUPAC name of N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-(4-fluorophenyl)-2-methylpropanamide (CID 71983996) is N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-(4-fluorophenyl)-2-methylpropanamide.
What is the SMILES notation for N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-(4-fluorophenyl)-2-methylpropanamide?
The canonical SMILES for N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-(4-fluorophenyl)-2-methylpropanamide is CCc1n[nH]c(=S)n1CCNC(=O)C(C)(C)c1ccc(F)cc1.
What is the InChIKey of N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-(4-fluorophenyl)-2-methylpropanamide?
The InChIKey is UQLYMRILGVKVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4OS/c1-4-13-19-20-15(23)21(13)10-9-18-14(22)16(2,3)11-5-7-12(17)8-6-11/h5-8H,4,9-10H2,1-3H3,(H,18,22)(H,20,23).
What are the key properties of N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-(4-fluorophenyl)-2-methylpropanamide?
N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-(4-fluorophenyl)-2-methylpropanamide has a molecular weight of 336.44 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-(4-fluorophenyl)-2-methylpropanamide is sourced from PubChem (CID 71983996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).