2-(1-adamantyl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]acetamide

C21H26N4OS — CID 166191233

IUPAC2-(1-adamantyl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]acetamide
SMILESCn1cnnc1Sc1ccc(NC(=O)CC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C21H26N4OS/c1-25-13-22-24-20(25)27-18-4-2-17(3-5-18)23-19(26)12-21-9-14-6-15(10-21)8-16(7-14)11-21/h2-5,13-16H,6-12H2,1H3,(H,23,26)
InChIKeyUJLJATDPZMNCPY-UHFFFAOYSA-N
MW382.53 g/mol
LogP4.51
Rot. Bonds5

About 2-(1-adamantyl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]acetamide

2-(1-adamantyl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]acetamide (PubChem CID 166191233) has the molecular formula C21H26N4OS and a molecular weight of 382.53 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]acetamide
PubChem CID166191233
Molecular FormulaC21H26N4OS
Molecular Weight382.53 g/mol
Exact Mass382.18
IUPAC Name2-(1-adamantyl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]acetamide
SMILESCn1cnnc1Sc1ccc(NC(=O)CC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C21H26N4OS/c1-25-13-22-24-20(25)27-18-4-2-17(3-5-18)23-19(26)12-21-9-14-6-15(10-21)8-16(7-14)11-21/h2-5,13-16H,6-12H2,1H3,(H,23,26)
InChIKeyUJLJATDPZMNCPY-UHFFFAOYSA-N
XLogP4.51
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,4-dichlorophenyl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]acetamide
CID 55473094
2-(1-adamantyl)-N-(4-aminophenyl)acetamide
CID 79987888
2-(1-adamantyl)-N-pyridin-4-ylacetamide
CID 2971527
N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 55493371
N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]morpholine-3-carboxamide;hydrochloride
CID 119698805
3-(2-ethoxyphenyl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propanamide
CID 55493215
N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]piperidine-3-carboxamide;hydrochloride
CID 119276218
2-(3-chloro-4-fluorophenoxy)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]acetamide
CID 134003332
N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1-phenylpyrazole-3-carboxamide
CID 47068407
2-(1-adamantyl)-N-(2-methyltetrazol-5-yl)acetamide
CID 5125853
1-(3-chlorophenyl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]cyclohexane-1-carboxamide
CID 134048262
N-[(4-acetylphenyl)carbamothioyl]-2-(1-adamantyl)acetamide
CID 3517880

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]acetamide (CID 166191233) is 2-(1-adamantyl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]acetamide is Cn1cnnc1Sc1ccc(NC(=O)CC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 2-(1-adamantyl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]acetamide?
The InChIKey is UJLJATDPZMNCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4OS/c1-25-13-22-24-20(25)27-18-4-2-17(3-5-18)23-19(26)12-21-9-14-6-15(10-21)8-16(7-14)11-21/h2-5,13-16H,6-12H2,1H3,(H,23,26).
What are the key properties of 2-(1-adamantyl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]acetamide?
2-(1-adamantyl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]acetamide has a molecular weight of 382.53 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]acetamide is sourced from PubChem (CID 166191233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).