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

C23H29FN4OS — CID 5199172

IUPACN-[[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
SMILESCCn1c(CNC(=O)C23CC4CC(CC(C4)C2)C3)nnc1SCc1cccc(F)c1
InChIInChI=1S/C23H29FN4OS/c1-2-28-20(26-27-22(28)30-14-15-4-3-5-19(24)9-15)13-25-21(29)23-10-16-6-17(11-23)8-18(7-16)12-23/h3-5,9,16-18H,2,6-8,10-14H2,1H3,(H,25,29)
InChIKeyKCNUMYHGJSUOJT-UHFFFAOYSA-N
MW428.58 g/mol
LogP4.56
Rot. Bonds7

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

N-[[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide (PubChem CID 5199172) has the molecular formula C23H29FN4OS and a molecular weight of 428.58 g/mol. Its IUPAC name is N-[[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
PubChem CID5199172
Molecular FormulaC23H29FN4OS
Molecular Weight428.58 g/mol
Exact Mass428.20
IUPAC NameN-[[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
SMILESCCn1c(CNC(=O)C23CC4CC(CC(C4)C2)C3)nnc1SCc1cccc(F)c1
InChIInChI=1S/C23H29FN4OS/c1-2-28-20(26-27-22(28)30-14-15-4-3-5-19(24)9-15)13-25-21(29)23-10-16-6-17(11-23)8-18(7-16)12-23/h3-5,9,16-18H,2,6-8,10-14H2,1H3,(H,25,29)
InChIKeyKCNUMYHGJSUOJT-UHFFFAOYSA-N
XLogP4.56
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

N-[[4-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
CID 4656743
N-[[5-benzylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
CID 4290536
N-[[4-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
CID 18553362
N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
CID 4584215
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 (2R)-2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 41048648
N-[[5-[(2S)-butan-2-yl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
CID 41048642
N-[(5-butylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methyl]adamantane-1-carboxamide
CID 3495481
ethyl 4-[[2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 23993215
N-[[5-[(4-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 4537971
N-[[4-butyl-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
CID 23903977
N-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
CID 3565053

Frequently Asked Questions

What is the IUPAC name of N-[[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide?
The IUPAC name of N-[[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide (CID 5199172) is N-[[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide?
The canonical SMILES for N-[[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide is CCn1c(CNC(=O)C23CC4CC(CC(C4)C2)C3)nnc1SCc1cccc(F)c1.
What is the InChIKey of N-[[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide?
The InChIKey is KCNUMYHGJSUOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4OS/c1-2-28-20(26-27-22(28)30-14-15-4-3-5-19(24)9-15)13-25-21(29)23-10-16-6-17(11-23)8-18(7-16)12-23/h3-5,9,16-18H,2,6-8,10-14H2,1H3,(H,25,29).
What are the key properties of N-[[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide?
N-[[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide has a molecular weight of 428.58 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide is sourced from PubChem (CID 5199172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).