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

C29H34N4OS — CID 3565053

IUPACN-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
SMILESCc1ccc(-n2c(CNC(=O)C34CC5CC(CC(C5)C3)C4)nnc2SCc2ccccc2C)cc1
InChIInChI=1S/C29H34N4OS/c1-19-7-9-25(10-8-19)33-26(31-32-28(33)35-18-24-6-4-3-5-20(24)2)17-30-27(34)29-14-21-11-22(15-29)13-23(12-21)16-29/h3-10,21-23H,11-18H2,1-2H3,(H,30,34)
InChIKeyRBASBEPGZHXURA-UHFFFAOYSA-N
MW486.69 g/mol
LogP6.01
Rot. Bonds7

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

N-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide (PubChem CID 3565053) has the molecular formula C29H34N4OS and a molecular weight of 486.69 g/mol. Its IUPAC name is N-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
PubChem CID3565053
Molecular FormulaC29H34N4OS
Molecular Weight486.69 g/mol
Exact Mass486.25
IUPAC NameN-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
SMILESCc1ccc(-n2c(CNC(=O)C34CC5CC(CC(C5)C3)C4)nnc2SCc2ccccc2C)cc1
InChIInChI=1S/C29H34N4OS/c1-19-7-9-25(10-8-19)33-26(31-32-28(33)35-18-24-6-4-3-5-20(24)2)17-30-27(34)29-14-21-11-22(15-29)13-23(12-21)16-29/h3-10,21-23H,11-18H2,1-2H3,(H,30,34)
InChIKeyRBASBEPGZHXURA-UHFFFAOYSA-N
XLogP6.01
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.69
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]propanamide
CID 42756224
N-[[5-benzylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
CID 4290536
3,3-dimethyl-N-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]butanamide
CID 1065041
N-[(5-butylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methyl]adamantane-1-carboxamide
CID 3495481
N-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-phenylmethoxyacetamide
CID 1065050
N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
CID 4584215
1-(3-methoxyphenyl)-3-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]urea
CID 1065896
ethyl 2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(2-ethyl-6-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 23770485
N-[[5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
CID 5192193
1,1-dimethyl-3-[[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea
CID 42756190
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
3,3-dimethyl-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]butanamide
CID 1064935

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide?
The IUPAC name of N-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide (CID 3565053) is N-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide?
The canonical SMILES for N-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide is Cc1ccc(-n2c(CNC(=O)C34CC5CC(CC(C5)C3)C4)nnc2SCc2ccccc2C)cc1.
What is the InChIKey of N-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide?
The InChIKey is RBASBEPGZHXURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4OS/c1-19-7-9-25(10-8-19)33-26(31-32-28(33)35-18-24-6-4-3-5-20(24)2)17-30-27(34)29-14-21-11-22(15-29)13-23(12-21)16-29/h3-10,21-23H,11-18H2,1-2H3,(H,30,34).
What are the key properties of N-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide?
N-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide has a molecular weight of 486.69 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide is sourced from PubChem (CID 3565053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).