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

C27H29FN4OS — CID 4290536

IUPACN-[[5-benzylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
SMILESO=C(NCc1nnc(SCc2ccccc2)n1-c1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H29FN4OS/c28-22-6-8-23(9-7-22)32-24(30-31-26(32)34-17-18-4-2-1-3-5-18)16-29-25(33)27-13-19-10-20(14-27)12-21(11-19)15-27/h1-9,19-21H,10-17H2,(H,29,33)
InChIKeyYZJOYUZUECHUGE-UHFFFAOYSA-N
MW476.62 g/mol
LogP5.53
Rot. Bonds7

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

N-[[5-benzylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide (PubChem CID 4290536) has the molecular formula C27H29FN4OS and a molecular weight of 476.62 g/mol. Its IUPAC name is N-[[5-benzylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[[5-benzylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
PubChem CID4290536
Molecular FormulaC27H29FN4OS
Molecular Weight476.62 g/mol
Exact Mass476.20
IUPAC NameN-[[5-benzylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
SMILESO=C(NCc1nnc(SCc2ccccc2)n1-c1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H29FN4OS/c28-22-6-8-23(9-7-22)32-24(30-31-26(32)34-17-18-4-2-1-3-5-18)16-29-25(33)27-13-19-10-20(14-27)12-21(11-19)15-27/h1-9,19-21H,10-17H2,(H,29,33)
InChIKeyYZJOYUZUECHUGE-UHFFFAOYSA-N
XLogP5.53
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.62
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
CID 4584215
N-[[4-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
CID 4656743
N-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
CID 3565053
N-[(5-butylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methyl]adamantane-1-carboxamide
CID 3495481
N-[[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
CID 5199172
N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
CID 3274329
N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 42746264
N-[[5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
CID 5192193
N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-phenylbutanamide
CID 5097229
4-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
CID 45473526
N-[[4-(4-fluorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 42438809
3-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-1,1-dimethylurea
CID 5181441

Frequently Asked Questions

What is the IUPAC name of N-[[5-benzylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide?
The IUPAC name of N-[[5-benzylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide (CID 4290536) is N-[[5-benzylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[[5-benzylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide?
The canonical SMILES for N-[[5-benzylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide is O=C(NCc1nnc(SCc2ccccc2)n1-c1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[[5-benzylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide?
The InChIKey is YZJOYUZUECHUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4OS/c28-22-6-8-23(9-7-22)32-24(30-31-26(32)34-17-18-4-2-1-3-5-18)16-29-25(33)27-13-19-10-20(14-27)12-21(11-19)15-27/h1-9,19-21H,10-17H2,(H,29,33).
What are the key properties of N-[[5-benzylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide?
N-[[5-benzylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide has a molecular weight of 476.62 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-benzylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide is sourced from PubChem (CID 4290536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).