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

C24H32N4OS — CID 3495481

IUPACN-[(5-butylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methyl]adamantane-1-carboxamide
SMILESCCCCSc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1ccccc1
InChIInChI=1S/C24H32N4OS/c1-2-3-9-30-23-27-26-21(28(23)20-7-5-4-6-8-20)16-25-22(29)24-13-17-10-18(14-24)12-19(11-17)15-24/h4-8,17-19H,2-3,9-16H2,1H3,(H,25,29)
InChIKeyCHQRSOCMCUXQDM-UHFFFAOYSA-N
MW424.61 g/mol
LogP4.99
Rot. Bonds8

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

N-[(5-butylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methyl]adamantane-1-carboxamide (PubChem CID 3495481) has the molecular formula C24H32N4OS and a molecular weight of 424.61 g/mol. Its IUPAC name is N-[(5-butylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(5-butylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methyl]adamantane-1-carboxamide
PubChem CID3495481
Molecular FormulaC24H32N4OS
Molecular Weight424.61 g/mol
Exact Mass424.23
IUPAC NameN-[(5-butylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methyl]adamantane-1-carboxamide
SMILESCCCCSc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1ccccc1
InChIInChI=1S/C24H32N4OS/c1-2-3-9-30-23-27-26-21(28(23)20-7-5-4-6-8-20)16-25-22(29)24-13-17-10-18(14-24)12-19(11-17)15-24/h4-8,17-19H,2-3,9-16H2,1H3,(H,25,29)
InChIKeyCHQRSOCMCUXQDM-UHFFFAOYSA-N
XLogP4.99
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.61
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
CID 3565053
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
ethyl 2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 5052338
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-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
3-butylsulfanyl-5-ethyl-4-phenyl-1,2,4-triazole
CID 17137295
N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2,6-diethylphenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
CID 3607253
1-(1-adamantyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3639977
N-[[4-(2-methoxyphenyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
CID 4188215
ethyl 2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(2-ethyl-6-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 23770485

Frequently Asked Questions

What is the IUPAC name of N-[(5-butylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methyl]adamantane-1-carboxamide?
The IUPAC name of N-[(5-butylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methyl]adamantane-1-carboxamide (CID 3495481) is N-[(5-butylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[(5-butylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methyl]adamantane-1-carboxamide?
The canonical SMILES for N-[(5-butylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methyl]adamantane-1-carboxamide is CCCCSc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1ccccc1.
What is the InChIKey of N-[(5-butylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methyl]adamantane-1-carboxamide?
The InChIKey is CHQRSOCMCUXQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4OS/c1-2-3-9-30-23-27-26-21(28(23)20-7-5-4-6-8-20)16-25-22(29)24-13-17-10-18(14-24)12-19(11-17)15-24/h4-8,17-19H,2-3,9-16H2,1H3,(H,25,29).
What are the key properties of N-[(5-butylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methyl]adamantane-1-carboxamide?
N-[(5-butylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methyl]adamantane-1-carboxamide has a molecular weight of 424.61 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-butylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methyl]adamantane-1-carboxamide is sourced from PubChem (CID 3495481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).