N-tert-butyl-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide

C17H21FN4OS — CID 16620298

IUPACN-tert-butyl-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(Sc1n[nH]c(/C=C/c2ccc(F)cc2)n1)C(=O)NC(C)(C)C
InChIInChI=1S/C17H21FN4OS/c1-11(15(23)20-17(2,3)4)24-16-19-14(21-22-16)10-7-12-5-8-13(18)9-6-12/h5-11H,1-4H3,(H,20,23)(H,19,21,22)/b10-7+
InChIKeySNGGGFGUXVALHT-JXMROGBWSA-N
MW348.45 g/mol
LogP3.51
Rot. Bonds5

About N-tert-butyl-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-tert-butyl-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 16620298) has the molecular formula C17H21FN4OS and a molecular weight of 348.45 g/mol. Its IUPAC name is N-tert-butyl-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID16620298
Molecular FormulaC17H21FN4OS
Molecular Weight348.45 g/mol
Exact Mass348.14
IUPAC NameN-tert-butyl-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(Sc1n[nH]c(/C=C/c2ccc(F)cc2)n1)C(=O)NC(C)(C)C
InChIInChI=1S/C17H21FN4OS/c1-11(15(23)20-17(2,3)4)24-16-19-14(21-22-16)10-7-12-5-8-13(18)9-6-12/h5-11H,1-4H3,(H,20,23)(H,19,21,22)/b10-7+
InChIKeySNGGGFGUXVALHT-JXMROGBWSA-N
XLogP3.51
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-tert-butyl-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 16620298) is N-tert-butyl-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-tert-butyl-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-tert-butyl-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is CC(Sc1n[nH]c(/C=C/c2ccc(F)cc2)n1)C(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is SNGGGFGUXVALHT-JXMROGBWSA-N. The full InChI is InChI=1S/C17H21FN4OS/c1-11(15(23)20-17(2,3)4)24-16-19-14(21-22-16)10-7-12-5-8-13(18)9-6-12/h5-11H,1-4H3,(H,20,23)(H,19,21,22)/b10-7+.
What are the key properties of N-tert-butyl-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-tert-butyl-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 348.45 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 16620298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).