N-(1-adamantyl)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H24ClN5OS — CID 7170318

IUPACN-(1-adamantyl)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESNn1c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C20H24ClN5OS/c21-16-3-1-15(2-4-16)18-24-25-19(26(18)22)28-11-17(27)23-20-8-12-5-13(9-20)7-14(6-12)10-20/h1-4,12-14H,5-11,22H2,(H,23,27)
InChIKeyAHXLOAGDWGGVFX-UHFFFAOYSA-N
MW417.97 g/mol
LogP3.49
Rot. Bonds5

About N-(1-adamantyl)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(1-adamantyl)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 7170318) has the molecular formula C20H24ClN5OS and a molecular weight of 417.97 g/mol. Its IUPAC name is N-(1-adamantyl)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID7170318
Molecular FormulaC20H24ClN5OS
Molecular Weight417.97 g/mol
Exact Mass417.14
IUPAC NameN-(1-adamantyl)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESNn1c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C20H24ClN5OS/c21-16-3-1-15(2-4-16)18-24-25-19(26(18)22)28-11-17(27)23-20-8-12-5-13(9-20)7-14(6-12)10-20/h1-4,12-14H,5-11,22H2,(H,23,27)
InChIKeyAHXLOAGDWGGVFX-UHFFFAOYSA-N
XLogP3.49
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.97
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
CID 2410675
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 2411651
N-(4-acetamidophenyl)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1051804
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 2410465
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 7170326
N-(1-adamantyl)-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3997849
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 94859815
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 2689525
N-(2-adamantyl)-2-[[4-amino-5-(4-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4771392
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
CID 2411653
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2,6-dimethylphenyl)acetamide
CID 126106395
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide
CID 8939410

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1-adamantyl)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 7170318) is N-(1-adamantyl)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1-adamantyl)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1-adamantyl)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Nn1c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of N-(1-adamantyl)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is AHXLOAGDWGGVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5OS/c21-16-3-1-15(2-4-16)18-24-25-19(26(18)22)28-11-17(27)23-20-8-12-5-13(9-20)7-14(6-12)10-20/h1-4,12-14H,5-11,22H2,(H,23,27).
What are the key properties of N-(1-adamantyl)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(1-adamantyl)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 417.97 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 7170318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).