9-[4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

C28H25F3N4OS — CID 22891248

IUPAC9-[4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESO=C(NCC(F)(F)F)C1(CCCCSc2n[nH]c(-c3ccccc3)n2)c2ccccc2-c2ccccc21
InChIInChI=1S/C28H25F3N4OS/c29-28(30,31)18-32-25(36)27(22-14-6-4-12-20(22)21-13-5-7-15-23(21)27)16-8-9-17-37-26-33-24(34-35-26)19-10-2-1-3-11-19/h1-7,10-15H,8-9,16-18H2,(H,32,36)(H,33,34,35)
InChIKeyCRAODYWLXLDNBV-UHFFFAOYSA-N
MW522.60 g/mol
LogP6.38
Rot. Bonds9

About 9-[4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

9-[4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (PubChem CID 22891248) has the molecular formula C28H25F3N4OS and a molecular weight of 522.60 g/mol. Its IUPAC name is 9-[4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.

Molecular Properties

Compound Name9-[4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
PubChem CID22891248
Molecular FormulaC28H25F3N4OS
Molecular Weight522.60 g/mol
Exact Mass522.17
IUPAC Name9-[4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESO=C(NCC(F)(F)F)C1(CCCCSc2n[nH]c(-c3ccccc3)n2)c2ccccc2-c2ccccc21
InChIInChI=1S/C28H25F3N4OS/c29-28(30,31)18-32-25(36)27(22-14-6-4-12-20(22)21-13-5-7-15-23(21)27)16-8-9-17-37-26-33-24(34-35-26)19-10-2-1-3-11-19/h1-7,10-15H,8-9,16-18H2,(H,32,36)(H,33,34,35)
InChIKeyCRAODYWLXLDNBV-UHFFFAOYSA-N
XLogP6.38
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.60
LogP ≤ 56.38
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 9-[4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The IUPAC name of 9-[4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (CID 22891248) is 9-[4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.
What is the SMILES notation for 9-[4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The canonical SMILES for 9-[4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is O=C(NCC(F)(F)F)C1(CCCCSc2n[nH]c(-c3ccccc3)n2)c2ccccc2-c2ccccc21.
What is the InChIKey of 9-[4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The InChIKey is CRAODYWLXLDNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N4OS/c29-28(30,31)18-32-25(36)27(22-14-6-4-12-20(22)21-13-5-7-15-23(21)27)16-8-9-17-37-26-33-24(34-35-26)19-10-2-1-3-11-19/h1-7,10-15H,8-9,16-18H2,(H,32,36)(H,33,34,35).
What are the key properties of 9-[4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
9-[4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide has a molecular weight of 522.60 g/mol, XLogP of 6.38, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is sourced from PubChem (CID 22891248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).