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

C18H17FN4OS — CID 17440375

IUPACN-benzyl-3-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
SMILESO=C(CCn1c(-c2ccc(F)cc2)n[nH]c1=S)NCc1ccccc1
InChIInChI=1S/C18H17FN4OS/c19-15-8-6-14(7-9-15)17-21-22-18(25)23(17)11-10-16(24)20-12-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,20,24)(H,22,25)
InChIKeyKBZRHXSBIZZXFM-UHFFFAOYSA-N
MW356.43 g/mol
LogP3.45
Rot. Bonds6

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

N-benzyl-3-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (PubChem CID 17440375) has the molecular formula C18H17FN4OS and a molecular weight of 356.43 g/mol. Its IUPAC name is N-benzyl-3-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

Compound NameN-benzyl-3-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
PubChem CID17440375
Molecular FormulaC18H17FN4OS
Molecular Weight356.43 g/mol
Exact Mass356.11
IUPAC NameN-benzyl-3-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
SMILESO=C(CCn1c(-c2ccc(F)cc2)n[nH]c1=S)NCc1ccccc1
InChIInChI=1S/C18H17FN4OS/c19-15-8-6-14(7-9-15)17-21-22-18(25)23(17)11-10-16(24)20-12-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,20,24)(H,22,25)
InChIKeyKBZRHXSBIZZXFM-UHFFFAOYSA-N
XLogP3.45
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.45
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-benzyl-3-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The IUPAC name of N-benzyl-3-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (CID 17440375) is N-benzyl-3-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.
What is the SMILES notation for N-benzyl-3-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The canonical SMILES for N-benzyl-3-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is O=C(CCn1c(-c2ccc(F)cc2)n[nH]c1=S)NCc1ccccc1.
What is the InChIKey of N-benzyl-3-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The InChIKey is KBZRHXSBIZZXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4OS/c19-15-8-6-14(7-9-15)17-21-22-18(25)23(17)11-10-16(24)20-12-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,20,24)(H,22,25).
What are the key properties of N-benzyl-3-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
N-benzyl-3-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide has a molecular weight of 356.43 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 17440375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).