N-benzyl-N-tert-butyl-2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C26H26FN5OS — CID 2081775

IUPACN-benzyl-N-tert-butyl-2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(C)(C)N(Cc1ccccc1)C(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1F
InChIInChI=1S/C26H26FN5OS/c1-26(2,3)31(17-19-10-5-4-6-11-19)23(33)18-34-25-30-29-24(20-12-9-15-28-16-20)32(25)22-14-8-7-13-21(22)27/h4-16H,17-18H2,1-3H3
InChIKeyMPUTVAKQWVNEKU-UHFFFAOYSA-N
MW475.59 g/mol
LogP5.39
Rot. Bonds7

About N-benzyl-N-tert-butyl-2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-benzyl-N-tert-butyl-2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2081775) has the molecular formula C26H26FN5OS and a molecular weight of 475.59 g/mol. Its IUPAC name is N-benzyl-N-tert-butyl-2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-N-tert-butyl-2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2081775
Molecular FormulaC26H26FN5OS
Molecular Weight475.59 g/mol
Exact Mass475.18
IUPAC NameN-benzyl-N-tert-butyl-2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(C)(C)N(Cc1ccccc1)C(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1F
InChIInChI=1S/C26H26FN5OS/c1-26(2,3)31(17-19-10-5-4-6-11-19)23(33)18-34-25-30-29-24(20-12-9-15-28-16-20)32(25)22-14-8-7-13-21(22)27/h4-16H,17-18H2,1-3H3
InChIKeyMPUTVAKQWVNEKU-UHFFFAOYSA-N
XLogP5.39
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-N-ethyl-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35592421
N-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 25408666
N-benzyl-N-tert-butyl-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16516394
2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-methylpropyl)acetamide
CID 2604312
2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 7207921
3-[5-(2-ethoxyethylsulfanyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]pyridine
CID 2452203
2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dibenzylacetamide
CID 2462758
2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 2536368
ethyl (2S)-2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]pentanoate
CID 7207390
N-phenyl-N-propan-2-yl-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2346902
N-[(1S)-1-(4-fluorophenyl)ethyl]-N-methyl-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41298299
3-[5-benzhydrylsulfanyl-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]pyridine
CID 2538994

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-tert-butyl-2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-benzyl-N-tert-butyl-2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2081775) is N-benzyl-N-tert-butyl-2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-N-tert-butyl-2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-benzyl-N-tert-butyl-2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(C)(C)N(Cc1ccccc1)C(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1F.
What is the InChIKey of N-benzyl-N-tert-butyl-2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is MPUTVAKQWVNEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5OS/c1-26(2,3)31(17-19-10-5-4-6-11-19)23(33)18-34-25-30-29-24(20-12-9-15-28-16-20)32(25)22-14-8-7-13-21(22)27/h4-16H,17-18H2,1-3H3.
What are the key properties of N-benzyl-N-tert-butyl-2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-benzyl-N-tert-butyl-2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 475.59 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-tert-butyl-2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2081775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).