N,N-diethyl-2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H24FN5OS — CID 1173390

IUPACN,N-diethyl-2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCN(CC)C(=O)CSc1nnc(CNc2ccc(F)cc2)n1-c1ccccc1
InChIInChI=1S/C21H24FN5OS/c1-3-26(4-2)20(28)15-29-21-25-24-19(27(21)18-8-6-5-7-9-18)14-23-17-12-10-16(22)11-13-17/h5-13,23H,3-4,14-15H2,1-2H3
InChIKeyOXRLHJQBAYBLPI-UHFFFAOYSA-N
MW413.52 g/mol
LogP3.98
Rot. Bonds9

About N,N-diethyl-2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N,N-diethyl-2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1173390) has the molecular formula C21H24FN5OS and a molecular weight of 413.52 g/mol. Its IUPAC name is N,N-diethyl-2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1173390
Molecular FormulaC21H24FN5OS
Molecular Weight413.52 g/mol
Exact Mass413.17
IUPAC NameN,N-diethyl-2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCN(CC)C(=O)CSc1nnc(CNc2ccc(F)cc2)n1-c1ccccc1
InChIInChI=1S/C21H24FN5OS/c1-3-26(4-2)20(28)15-29-21-25-24-19(27(21)18-8-6-5-7-9-18)14-23-17-12-10-16(22)11-13-17/h5-13,23H,3-4,14-15H2,1-2H3
InChIKeyOXRLHJQBAYBLPI-UHFFFAOYSA-N
XLogP3.98
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N,N-diethyl-2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1173390) is N,N-diethyl-2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N,N-diethyl-2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N,N-diethyl-2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCN(CC)C(=O)CSc1nnc(CNc2ccc(F)cc2)n1-c1ccccc1.
What is the InChIKey of N,N-diethyl-2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is OXRLHJQBAYBLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5OS/c1-3-26(4-2)20(28)15-29-21-25-24-19(27(21)18-8-6-5-7-9-18)14-23-17-12-10-16(22)11-13-17/h5-13,23H,3-4,14-15H2,1-2H3.
What are the key properties of N,N-diethyl-2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N,N-diethyl-2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 413.52 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1173390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).