N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-fluoro-3-(trifluoromethyl)benzamide

C15H14F4N4OS — CID 99814629

IUPACN-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-fluoro-3-(trifluoromethyl)benzamide
SMILESO=C(NCCn1c(C2CC2)n[nH]c1=S)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C15H14F4N4OS/c16-11-9(2-1-3-10(11)15(17,18)19)13(24)20-6-7-23-12(8-4-5-8)21-22-14(23)25/h1-3,8H,4-7H2,(H,20,24)(H,22,25)
InChIKeySYFIJIGEXYOQTG-UHFFFAOYSA-N
MW374.36 g/mol
LogP3.41
Rot. Bonds5

About N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-fluoro-3-(trifluoromethyl)benzamide

N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-fluoro-3-(trifluoromethyl)benzamide (PubChem CID 99814629) has the molecular formula C15H14F4N4OS and a molecular weight of 374.36 g/mol. Its IUPAC name is N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-fluoro-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-fluoro-3-(trifluoromethyl)benzamide
PubChem CID99814629
Molecular FormulaC15H14F4N4OS
Molecular Weight374.36 g/mol
Exact Mass374.08
IUPAC NameN-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-fluoro-3-(trifluoromethyl)benzamide
SMILESO=C(NCCn1c(C2CC2)n[nH]c1=S)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C15H14F4N4OS/c16-11-9(2-1-3-10(11)15(17,18)19)13(24)20-6-7-23-12(8-4-5-8)21-22-14(23)25/h1-3,8H,4-7H2,(H,20,24)(H,22,25)
InChIKeySYFIJIGEXYOQTG-UHFFFAOYSA-N
XLogP3.41
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 53.41
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-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-fluoro-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-fluoro-3-(trifluoromethyl)benzamide (CID 99814629) is N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-fluoro-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-fluoro-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-fluoro-3-(trifluoromethyl)benzamide is O=C(NCCn1c(C2CC2)n[nH]c1=S)c1cccc(C(F)(F)F)c1F.
What is the InChIKey of N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-fluoro-3-(trifluoromethyl)benzamide?
The InChIKey is SYFIJIGEXYOQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F4N4OS/c16-11-9(2-1-3-10(11)15(17,18)19)13(24)20-6-7-23-12(8-4-5-8)21-22-14(23)25/h1-3,8H,4-7H2,(H,20,24)(H,22,25).
What are the key properties of N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-fluoro-3-(trifluoromethyl)benzamide?
N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-fluoro-3-(trifluoromethyl)benzamide has a molecular weight of 374.36 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-fluoro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 99814629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).