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

C20H20FN5O2S — CID 4797591

IUPACN-(4-fluorophenyl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1nnc(N2CCOCC2)n1-c1ccccc1)Nc1ccc(F)cc1
InChIInChI=1S/C20H20FN5O2S/c21-15-6-8-16(9-7-15)22-18(27)14-29-20-24-23-19(25-10-12-28-13-11-25)26(20)17-4-2-1-3-5-17/h1-9H,10-14H2,(H,22,27)
InChIKeyCYMUJQPCXCOVST-UHFFFAOYSA-N
MW413.48 g/mol
LogP2.97
Rot. Bonds6

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

N-(4-fluorophenyl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 4797591) has the molecular formula C20H20FN5O2S and a molecular weight of 413.48 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID4797591
Molecular FormulaC20H20FN5O2S
Molecular Weight413.48 g/mol
Exact Mass413.13
IUPAC NameN-(4-fluorophenyl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1nnc(N2CCOCC2)n1-c1ccccc1)Nc1ccc(F)cc1
InChIInChI=1S/C20H20FN5O2S/c21-15-6-8-16(9-7-15)22-18(27)14-29-20-24-23-19(25-10-12-28-13-11-25)26(20)17-4-2-1-3-5-17/h1-9H,10-14H2,(H,22,27)
InChIKeyCYMUJQPCXCOVST-UHFFFAOYSA-N
XLogP2.97
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 4797591) is N-(4-fluorophenyl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is O=C(CSc1nnc(N2CCOCC2)n1-c1ccccc1)Nc1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is CYMUJQPCXCOVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O2S/c21-15-6-8-16(9-7-15)22-18(27)14-29-20-24-23-19(25-10-12-28-13-11-25)26(20)17-4-2-1-3-5-17/h1-9H,10-14H2,(H,22,27).
What are the key properties of N-(4-fluorophenyl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(4-fluorophenyl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 413.48 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 4797591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).