N-[4-(1-adamantyl)phenyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide

C27H30N4OS — CID 46560942

IUPACN-[4-(1-adamantyl)phenyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
SMILESCc1ccc(-c2n[nH]c(=S)n2CC(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1
InChIInChI=1S/C27H30N4OS/c1-17-2-4-21(5-3-17)25-29-30-26(33)31(25)16-24(32)28-23-8-6-22(7-9-23)27-13-18-10-19(14-27)12-20(11-18)15-27/h2-9,18-20H,10-16H2,1H3,(H,28,32)(H,30,33)
InChIKeyYQFKCQDTQYODCP-UHFFFAOYSA-N
MW458.63 g/mol
LogP6.02
Rot. Bonds5

About N-[4-(1-adamantyl)phenyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide

N-[4-(1-adamantyl)phenyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (PubChem CID 46560942) has the molecular formula C27H30N4OS and a molecular weight of 458.63 g/mol. Its IUPAC name is N-[4-(1-adamantyl)phenyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[4-(1-adamantyl)phenyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
PubChem CID46560942
Molecular FormulaC27H30N4OS
Molecular Weight458.63 g/mol
Exact Mass458.21
IUPAC NameN-[4-(1-adamantyl)phenyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
SMILESCc1ccc(-c2n[nH]c(=S)n2CC(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1
InChIInChI=1S/C27H30N4OS/c1-17-2-4-21(5-3-17)25-29-30-26(33)31(25)16-24(32)28-23-8-6-22(7-9-23)27-13-18-10-19(14-27)12-20(11-18)15-27/h2-9,18-20H,10-16H2,1H3,(H,28,32)(H,30,33)
InChIKeyYQFKCQDTQYODCP-UHFFFAOYSA-N
XLogP6.02
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.63
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[4-(1-adamantyl)phenyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(4-ethoxyphenoxy)phenyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 46674384
2-[4-[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]piperidin-1-yl]-N-phenylacetamide
CID 16613458
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-phenylpyrimidin-5-yl)acetamide
CID 134056285
N-[(4-acetamidophenyl)methyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 18154182
N-(2-anilino-2-oxoethyl)-N-methyl-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 46415256
N-(2-methylphenyl)-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 27167200
N-[4-[[2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]phenyl]-2-methylpropanamide
CID 42122752
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 55533511
N-[4-(4-ethoxyphenoxy)phenyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 42005355
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-piperidin-1-yl-2-pyridinyl)acetamide
CID 78878181
N-[(1R,2R)-2-hydroxycyclopentyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 99635724
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(1-methylpiperidin-4-yl)acetamide
CID 30828683

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-adamantyl)phenyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
The IUPAC name of N-[4-(1-adamantyl)phenyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (CID 46560942) is N-[4-(1-adamantyl)phenyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.
What is the SMILES notation for N-[4-(1-adamantyl)phenyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
The canonical SMILES for N-[4-(1-adamantyl)phenyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is Cc1ccc(-c2n[nH]c(=S)n2CC(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1.
What is the InChIKey of N-[4-(1-adamantyl)phenyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
The InChIKey is YQFKCQDTQYODCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4OS/c1-17-2-4-21(5-3-17)25-29-30-26(33)31(25)16-24(32)28-23-8-6-22(7-9-23)27-13-18-10-19(14-27)12-20(11-18)15-27/h2-9,18-20H,10-16H2,1H3,(H,28,32)(H,30,33).
What are the key properties of N-[4-(1-adamantyl)phenyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
N-[4-(1-adamantyl)phenyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide has a molecular weight of 458.63 g/mol, XLogP of 6.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-adamantyl)phenyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is sourced from PubChem (CID 46560942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).