N-[4-[[2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]cyclopropanecarboxamide

C26H22FN5O2S — CID 41265682

IUPACN-[4-[[2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]cyclopropanecarboxamide
SMILESO=C(CSc1nnc(-c2ccccc2F)n1-c1ccccc1)Nc1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C26H22FN5O2S/c27-22-9-5-4-8-21(22)24-30-31-26(32(24)20-6-2-1-3-7-20)35-16-23(33)28-18-12-14-19(15-13-18)29-25(34)17-10-11-17/h1-9,12-15,17H,10-11,16H2,(H,28,33)(H,29,34)
InChIKeyBGHYQXNRZWGUBR-UHFFFAOYSA-N
MW487.56 g/mol
LogP5.15
Rot. Bonds8

About N-[4-[[2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]cyclopropanecarboxamide

N-[4-[[2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]cyclopropanecarboxamide (PubChem CID 41265682) has the molecular formula C26H22FN5O2S and a molecular weight of 487.56 g/mol. Its IUPAC name is N-[4-[[2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[[2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]cyclopropanecarboxamide
PubChem CID41265682
Molecular FormulaC26H22FN5O2S
Molecular Weight487.56 g/mol
Exact Mass487.15
IUPAC NameN-[4-[[2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]cyclopropanecarboxamide
SMILESO=C(CSc1nnc(-c2ccccc2F)n1-c1ccccc1)Nc1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C26H22FN5O2S/c27-22-9-5-4-8-21(22)24-30-31-26(32(24)20-6-2-1-3-7-20)35-16-23(33)28-18-12-14-19(15-13-18)29-25(34)17-10-11-17/h1-9,12-15,17H,10-11,16H2,(H,28,33)(H,29,34)
InChIKeyBGHYQXNRZWGUBR-UHFFFAOYSA-N
XLogP5.15
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.56
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[1-[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]phenyl]cyclopropanecarboxamide
CID 46475173
2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 28698663
2-[[2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 112784153
2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N',N'-dimethylacetohydrazide
CID 9179789
N-[4-methyl-3-[[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]cyclopropanecarboxamide
CID 1429718
2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 8762685
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 4561210
2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfonylphenyl)acetamide
CID 55418151
2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethoxy)phenyl]acetamide
CID 55447493
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 7637082
N-(4-acetylphenyl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 137155882
2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 3167198

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[[2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]cyclopropanecarboxamide (CID 41265682) is N-[4-[[2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[[2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[[2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]cyclopropanecarboxamide is O=C(CSc1nnc(-c2ccccc2F)n1-c1ccccc1)Nc1ccc(NC(=O)C2CC2)cc1.
What is the InChIKey of N-[4-[[2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]cyclopropanecarboxamide?
The InChIKey is BGHYQXNRZWGUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN5O2S/c27-22-9-5-4-8-21(22)24-30-31-26(32(24)20-6-2-1-3-7-20)35-16-23(33)28-18-12-14-19(15-13-18)29-25(34)17-10-11-17/h1-9,12-15,17H,10-11,16H2,(H,28,33)(H,29,34).
What are the key properties of N-[4-[[2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]cyclopropanecarboxamide?
N-[4-[[2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]cyclopropanecarboxamide has a molecular weight of 487.56 g/mol, XLogP of 5.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 41265682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).