N-[(1S,2R)-2-methylcyclohexyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C17H22N4OS — CID 2662774

IUPACN-[(1S,2R)-2-methylcyclohexyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)CSc1nncn1-c1ccccc1
InChIInChI=1S/C17H22N4OS/c1-13-7-5-6-10-15(13)19-16(22)11-23-17-20-18-12-21(17)14-8-3-2-4-9-14/h2-4,8-9,12-13,15H,5-7,10-11H2,1H3,(H,19,22)/t13-,15+/m1/s1
InChIKeyZAWUYHWJKCTAHK-HIFRSBDPSA-N
MW330.46 g/mol
LogP3.05
Rot. Bonds5

About N-[(1S,2R)-2-methylcyclohexyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[(1S,2R)-2-methylcyclohexyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2662774) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is N-[(1S,2R)-2-methylcyclohexyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-methylcyclohexyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2662774
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC NameN-[(1S,2R)-2-methylcyclohexyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)CSc1nncn1-c1ccccc1
InChIInChI=1S/C17H22N4OS/c1-13-7-5-6-10-15(13)19-16(22)11-23-17-20-18-12-21(17)14-8-3-2-4-9-14/h2-4,8-9,12-13,15H,5-7,10-11H2,1H3,(H,19,22)/t13-,15+/m1/s1
InChIKeyZAWUYHWJKCTAHK-HIFRSBDPSA-N
XLogP3.05
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8787455
N-(2-methylcyclohexyl)-2-[(4-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3718907
N-[(1R,2S)-2-methylcyclohexyl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7257654
N-[(1R,2R)-2-methylcyclohexyl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7257652
N-[(1R,2S)-2-methylcyclohexyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2515024
N-(2-methylcyclohexyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4566895
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 11892618
2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 4875306
ethyl 4-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]piperidine-1-carboxylate
CID 27902875
2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]acetamide
CID 16529726
N-[[4-methyl-5-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 126177063
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)acetamide
CID 18146343

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-methylcyclohexyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[(1S,2R)-2-methylcyclohexyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2662774) is N-[(1S,2R)-2-methylcyclohexyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(1S,2R)-2-methylcyclohexyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(1S,2R)-2-methylcyclohexyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is C[C@@H]1CCCC[C@@H]1NC(=O)CSc1nncn1-c1ccccc1.
What is the InChIKey of N-[(1S,2R)-2-methylcyclohexyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is ZAWUYHWJKCTAHK-HIFRSBDPSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-13-7-5-6-10-15(13)19-16(22)11-23-17-20-18-12-21(17)14-8-3-2-4-9-14/h2-4,8-9,12-13,15H,5-7,10-11H2,1H3,(H,19,22)/t13-,15+/m1/s1.
What are the key properties of N-[(1S,2R)-2-methylcyclohexyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[(1S,2R)-2-methylcyclohexyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 330.46 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-methylcyclohexyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2662774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).