N-(4-fluorophenyl)-2-[[5-(naphthalen-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C27H21FN4OS — CID 2201137

IUPACN-(4-fluorophenyl)-2-[[5-(naphthalen-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(Cc2cccc3ccccc23)n1-c1ccccc1)Nc1ccc(F)cc1
InChIInChI=1S/C27H21FN4OS/c28-21-13-15-22(16-14-21)29-26(33)18-34-27-31-30-25(32(27)23-10-2-1-3-11-23)17-20-9-6-8-19-7-4-5-12-24(19)20/h1-16H,17-18H2,(H,29,33)
InChIKeyHUKMUOGTGFSHDH-UHFFFAOYSA-N
MW468.56 g/mol
LogP5.88
Rot. Bonds7

About N-(4-fluorophenyl)-2-[[5-(naphthalen-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-fluorophenyl)-2-[[5-(naphthalen-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2201137) has the molecular formula C27H21FN4OS and a molecular weight of 468.56 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[[5-(naphthalen-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[[5-(naphthalen-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2201137
Molecular FormulaC27H21FN4OS
Molecular Weight468.56 g/mol
Exact Mass468.14
IUPAC NameN-(4-fluorophenyl)-2-[[5-(naphthalen-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(Cc2cccc3ccccc23)n1-c1ccccc1)Nc1ccc(F)cc1
InChIInChI=1S/C27H21FN4OS/c28-21-13-15-22(16-14-21)29-26(33)18-34-27-31-30-25(32(27)23-10-2-1-3-11-23)17-20-9-6-8-19-7-4-5-12-24(19)20/h1-16H,17-18H2,(H,29,33)
InChIKeyHUKMUOGTGFSHDH-UHFFFAOYSA-N
XLogP5.88
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.56
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[[5-(naphthalen-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[[5-(naphthalen-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2201137) is N-(4-fluorophenyl)-2-[[5-(naphthalen-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[[5-(naphthalen-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[[5-(naphthalen-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc(Cc2cccc3ccccc23)n1-c1ccccc1)Nc1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-[[5-(naphthalen-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is HUKMUOGTGFSHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN4OS/c28-21-13-15-22(16-14-21)29-26(33)18-34-27-31-30-25(32(27)23-10-2-1-3-11-23)17-20-9-6-8-19-7-4-5-12-24(19)20/h1-16H,17-18H2,(H,29,33).
What are the key properties of N-(4-fluorophenyl)-2-[[5-(naphthalen-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-fluorophenyl)-2-[[5-(naphthalen-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 468.56 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[[5-(naphthalen-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2201137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).