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

C14H17FN4OS — CID 64547717

IUPAC3-(2-fluorophenyl)sulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide
SMILESO=C(CCSc1ccccc1F)NCCCc1ncn[nH]1
InChIInChI=1S/C14H17FN4OS/c15-11-4-1-2-5-12(11)21-9-7-14(20)16-8-3-6-13-17-10-18-19-13/h1-2,4-5,10H,3,6-9H2,(H,16,20)(H,17,18,19)
InChIKeyYIOKINPJOUXOKK-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.17
Rot. Bonds8

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

3-(2-fluorophenyl)sulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide (PubChem CID 64547717) has the molecular formula C14H17FN4OS and a molecular weight of 308.38 g/mol. Its IUPAC name is 3-(2-fluorophenyl)sulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide.

Molecular Properties

Compound Name3-(2-fluorophenyl)sulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide
PubChem CID64547717
Molecular FormulaC14H17FN4OS
Molecular Weight308.38 g/mol
Exact Mass308.11
IUPAC Name3-(2-fluorophenyl)sulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide
SMILESO=C(CCSc1ccccc1F)NCCCc1ncn[nH]1
InChIInChI=1S/C14H17FN4OS/c15-11-4-1-2-5-12(11)21-9-7-14(20)16-8-3-6-13-17-10-18-19-13/h1-2,4-5,10H,3,6-9H2,(H,16,20)(H,17,18,19)
InChIKeyYIOKINPJOUXOKK-UHFFFAOYSA-N
XLogP2.17
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)sulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide?
The IUPAC name of 3-(2-fluorophenyl)sulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide (CID 64547717) is 3-(2-fluorophenyl)sulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide.
What is the SMILES notation for 3-(2-fluorophenyl)sulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide?
The canonical SMILES for 3-(2-fluorophenyl)sulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide is O=C(CCSc1ccccc1F)NCCCc1ncn[nH]1.
What is the InChIKey of 3-(2-fluorophenyl)sulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide?
The InChIKey is YIOKINPJOUXOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4OS/c15-11-4-1-2-5-12(11)21-9-7-14(20)16-8-3-6-13-17-10-18-19-13/h1-2,4-5,10H,3,6-9H2,(H,16,20)(H,17,18,19).
What are the key properties of 3-(2-fluorophenyl)sulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide?
3-(2-fluorophenyl)sulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide has a molecular weight of 308.38 g/mol, XLogP of 2.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)sulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide is sourced from PubChem (CID 64547717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).