2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]acetamide

C23H27FN6O6S — CID 11330070

IUPAC2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]acetamide
SMILESO=C(CSc1nnc(CNc2ccc(F)cc2)n1-c1ccccc1)N/N=C/[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C23H27FN6O6S/c24-14-6-8-15(9-7-14)25-11-19-27-29-23(30(19)16-4-2-1-3-5-16)37-13-20(34)28-26-10-17(32)21(35)22(36)18(33)12-31/h1-10,17-18,21-22,25,31-33,35-36H,11-13H2,(H,28,34)/b26-10+/t17-,18-,21-,22-/m1/s1
InChIKeyIOZBKWNLCJNJNB-FIFVAYDGSA-N
MW534.57 g/mol
LogP-0.35
Rot. Bonds13

About 2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]acetamide

2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]acetamide (PubChem CID 11330070) has the molecular formula C23H27FN6O6S and a molecular weight of 534.57 g/mol. Its IUPAC name is 2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]acetamide.

Molecular Properties

Compound Name2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]acetamide
PubChem CID11330070
Molecular FormulaC23H27FN6O6S
Molecular Weight534.57 g/mol
Exact Mass534.17
IUPAC Name2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]acetamide
SMILESO=C(CSc1nnc(CNc2ccc(F)cc2)n1-c1ccccc1)N/N=C/[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C23H27FN6O6S/c24-14-6-8-15(9-7-14)25-11-19-27-29-23(30(19)16-4-2-1-3-5-16)37-13-20(34)28-26-10-17(32)21(35)22(36)18(33)12-31/h1-10,17-18,21-22,25,31-33,35-36H,11-13H2,(H,28,34)/b26-10+/t17-,18-,21-,22-/m1/s1
InChIKeyIOZBKWNLCJNJNB-FIFVAYDGSA-N
XLogP-0.35
TPSA185.35 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500534.57
LogP ≤ 5-0.35
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]acetamide
CID 11489210
2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide
CID 6873867
N-[4-(dimethylamino)phenyl]-2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1173389
N-(3-chlorophenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1076859
2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 1151096
2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide
CID 17047875
2-[[5-[(4-methoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1129188
2-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 17337431
2-[[5-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyphenyl)acetamide
CID 1170278
2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-phenoxyphenyl)methylideneamino]acetamide
CID 6873849
N-[(E)-(2-fluorophenyl)methylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19576107
2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-ylmethylideneamino)acetamide
CID 1028052

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]acetamide?
The IUPAC name of 2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]acetamide (CID 11330070) is 2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]acetamide.
What is the SMILES notation for 2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]acetamide?
The canonical SMILES for 2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]acetamide is O=C(CSc1nnc(CNc2ccc(F)cc2)n1-c1ccccc1)N/N=C/[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of 2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]acetamide?
The InChIKey is IOZBKWNLCJNJNB-FIFVAYDGSA-N. The full InChI is InChI=1S/C23H27FN6O6S/c24-14-6-8-15(9-7-14)25-11-19-27-29-23(30(19)16-4-2-1-3-5-16)37-13-20(34)28-26-10-17(32)21(35)22(36)18(33)12-31/h1-10,17-18,21-22,25,31-33,35-36H,11-13H2,(H,28,34)/b26-10+/t17-,18-,21-,22-/m1/s1.
What are the key properties of 2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]acetamide?
2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]acetamide has a molecular weight of 534.57 g/mol, XLogP of -0.35, 13 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]acetamide is sourced from PubChem (CID 11330070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).