N-[[4-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide

C28H31FN4OS — CID 4656743

IUPACN-[[4-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
SMILESO=C(NCc1nnc(SCc2ccc(F)cc2)n1Cc1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H31FN4OS/c29-24-8-6-20(7-9-24)18-35-27-32-31-25(33(27)17-19-4-2-1-3-5-19)16-30-26(34)28-13-21-10-22(14-28)12-23(11-21)15-28/h1-9,21-23H,10-18H2,(H,30,34)
InChIKeySOXXTUZLNVOAPI-UHFFFAOYSA-N
MW490.65 g/mol
LogP5.59
Rot. Bonds8

About N-[[4-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide

N-[[4-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide (PubChem CID 4656743) has the molecular formula C28H31FN4OS and a molecular weight of 490.65 g/mol. Its IUPAC name is N-[[4-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[[4-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
PubChem CID4656743
Molecular FormulaC28H31FN4OS
Molecular Weight490.65 g/mol
Exact Mass490.22
IUPAC NameN-[[4-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
SMILESO=C(NCc1nnc(SCc2ccc(F)cc2)n1Cc1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H31FN4OS/c29-24-8-6-20(7-9-24)18-35-27-32-31-25(33(27)17-19-4-2-1-3-5-19)16-30-26(34)28-13-21-10-22(14-28)12-23(11-21)15-28/h1-9,21-23H,10-18H2,(H,30,34)
InChIKeySOXXTUZLNVOAPI-UHFFFAOYSA-N
XLogP5.59
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.65
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[4-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide with MolForge

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Related Compounds

N-[[5-benzylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
CID 4290536
N-[[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
CID 5199172
N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
CID 4584215
N-[[4-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
CID 18553362
N-[[5-[(2S)-butan-2-yl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
CID 41048642
N-benzyl-2-[[4-benzyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3168576
(4S)-N-[[4-benzyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide
CID 26278371
N-[(5-butylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methyl]adamantane-1-carboxamide
CID 3495481
N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
CID 5199182
ethyl 4-[[2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 23993215
N-[[4-benzyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-thiophen-3-ylacetamide
CID 26340754
N-[[4-(2-methoxyphenyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
CID 4188215

Frequently Asked Questions

What is the IUPAC name of N-[[4-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide?
The IUPAC name of N-[[4-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide (CID 4656743) is N-[[4-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[[4-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide?
The canonical SMILES for N-[[4-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide is O=C(NCc1nnc(SCc2ccc(F)cc2)n1Cc1ccccc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[[4-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide?
The InChIKey is SOXXTUZLNVOAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4OS/c29-24-8-6-20(7-9-24)18-35-27-32-31-25(33(27)17-19-4-2-1-3-5-19)16-30-26(34)28-13-21-10-22(14-28)12-23(11-21)15-28/h1-9,21-23H,10-18H2,(H,30,34).
What are the key properties of N-[[4-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide?
N-[[4-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide has a molecular weight of 490.65 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide is sourced from PubChem (CID 4656743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).