2-butylsulfanyl-N-[2-fluoro-5-(2H-tetrazol-5-yl)phenyl]propanamide

C14H18FN5OS — CID 154765745

IUPAC2-butylsulfanyl-N-[2-fluoro-5-(2H-tetrazol-5-yl)phenyl]propanamide
SMILESCCCCSC(C)C(=O)Nc1cc(-c2nn[nH]n2)ccc1F
InChIInChI=1S/C14H18FN5OS/c1-3-4-7-22-9(2)14(21)16-12-8-10(5-6-11(12)15)13-17-19-20-18-13/h5-6,8-9H,3-4,7H2,1-2H3,(H,16,21)(H,17,18,19,20)
InChIKeyVDFVFJOILTWYOM-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.87
Rot. Bonds7

About 2-butylsulfanyl-N-[2-fluoro-5-(2H-tetrazol-5-yl)phenyl]propanamide

2-butylsulfanyl-N-[2-fluoro-5-(2H-tetrazol-5-yl)phenyl]propanamide (PubChem CID 154765745) has the molecular formula C14H18FN5OS and a molecular weight of 323.40 g/mol. Its IUPAC name is 2-butylsulfanyl-N-[2-fluoro-5-(2H-tetrazol-5-yl)phenyl]propanamide.

Molecular Properties

Compound Name2-butylsulfanyl-N-[2-fluoro-5-(2H-tetrazol-5-yl)phenyl]propanamide
PubChem CID154765745
Molecular FormulaC14H18FN5OS
Molecular Weight323.40 g/mol
Exact Mass323.12
IUPAC Name2-butylsulfanyl-N-[2-fluoro-5-(2H-tetrazol-5-yl)phenyl]propanamide
SMILESCCCCSC(C)C(=O)Nc1cc(-c2nn[nH]n2)ccc1F
InChIInChI=1S/C14H18FN5OS/c1-3-4-7-22-9(2)14(21)16-12-8-10(5-6-11(12)15)13-17-19-20-18-13/h5-6,8-9H,3-4,7H2,1-2H3,(H,16,21)(H,17,18,19,20)
InChIKeyVDFVFJOILTWYOM-UHFFFAOYSA-N
XLogP2.87
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-butylsulfanyl-N-[2-fluoro-5-(2H-tetrazol-5-yl)phenyl]propanamide?
The IUPAC name of 2-butylsulfanyl-N-[2-fluoro-5-(2H-tetrazol-5-yl)phenyl]propanamide (CID 154765745) is 2-butylsulfanyl-N-[2-fluoro-5-(2H-tetrazol-5-yl)phenyl]propanamide.
What is the SMILES notation for 2-butylsulfanyl-N-[2-fluoro-5-(2H-tetrazol-5-yl)phenyl]propanamide?
The canonical SMILES for 2-butylsulfanyl-N-[2-fluoro-5-(2H-tetrazol-5-yl)phenyl]propanamide is CCCCSC(C)C(=O)Nc1cc(-c2nn[nH]n2)ccc1F.
What is the InChIKey of 2-butylsulfanyl-N-[2-fluoro-5-(2H-tetrazol-5-yl)phenyl]propanamide?
The InChIKey is VDFVFJOILTWYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN5OS/c1-3-4-7-22-9(2)14(21)16-12-8-10(5-6-11(12)15)13-17-19-20-18-13/h5-6,8-9H,3-4,7H2,1-2H3,(H,16,21)(H,17,18,19,20).
What are the key properties of 2-butylsulfanyl-N-[2-fluoro-5-(2H-tetrazol-5-yl)phenyl]propanamide?
2-butylsulfanyl-N-[2-fluoro-5-(2H-tetrazol-5-yl)phenyl]propanamide has a molecular weight of 323.40 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-N-[2-fluoro-5-(2H-tetrazol-5-yl)phenyl]propanamide is sourced from PubChem (CID 154765745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).