N-[[5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide

C24H29F3N4OS — CID 5192193

IUPACN-[[5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
SMILESCC(C)Sc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H29F3N4OS/c1-14(2)33-22-30-29-20(31(22)19-5-3-18(4-6-19)24(25,26)27)13-28-21(32)23-10-15-7-16(11-23)9-17(8-15)12-23/h3-6,14-17H,7-13H2,1-2H3,(H,28,32)
InChIKeyWWOYSCPZWCYOLC-UHFFFAOYSA-N
MW478.58 g/mol
LogP5.62
Rot. Bonds6

About N-[[5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide

N-[[5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide (PubChem CID 5192193) has the molecular formula C24H29F3N4OS and a molecular weight of 478.58 g/mol. Its IUPAC name is N-[[5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[[5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
PubChem CID5192193
Molecular FormulaC24H29F3N4OS
Molecular Weight478.58 g/mol
Exact Mass478.20
IUPAC NameN-[[5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
SMILESCC(C)Sc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H29F3N4OS/c1-14(2)33-22-30-29-20(31(22)19-5-3-18(4-6-19)24(25,26)27)13-28-21(32)23-10-15-7-16(11-23)9-17(8-15)12-23/h3-6,14-17H,7-13H2,1-2H3,(H,28,32)
InChIKeyWWOYSCPZWCYOLC-UHFFFAOYSA-N
XLogP5.62
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.58
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 5052338
N-[[4-(2-methoxyphenyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
CID 4188215
4-methoxy-N-[[5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 3398347
N-[[5-benzylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
CID 4290536
N-[(5-butylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methyl]adamantane-1-carboxamide
CID 3495481
N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
CID 4584215
ethyl (2R)-2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 41048648
N-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
CID 3565053
ethyl 2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(2-ethyl-6-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 23770485
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-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]adamantane-1-carboxamide
CID 95368190
N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]adamantane-1-carboxamide
CID 37354931

Frequently Asked Questions

What is the IUPAC name of N-[[5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide?
The IUPAC name of N-[[5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide (CID 5192193) is N-[[5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[[5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide?
The canonical SMILES for N-[[5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide is CC(C)Sc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[[5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide?
The InChIKey is WWOYSCPZWCYOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N4OS/c1-14(2)33-22-30-29-20(31(22)19-5-3-18(4-6-19)24(25,26)27)13-28-21(32)23-10-15-7-16(11-23)9-17(8-15)12-23/h3-6,14-17H,7-13H2,1-2H3,(H,28,32).
What are the key properties of N-[[5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide?
N-[[5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide has a molecular weight of 478.58 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide is sourced from PubChem (CID 5192193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).