N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C18H23N5OS — CID 2668149

IUPACN-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1ccc(-c2nc(SCC(=O)N[C@@](C)(C#N)C(C)C)n[nH]2)cc1
InChIInChI=1S/C18H23N5OS/c1-5-13-6-8-14(9-7-13)16-20-17(23-22-16)25-10-15(24)21-18(4,11-19)12(2)3/h6-9,12H,5,10H2,1-4H3,(H,21,24)(H,20,22,23)/t18-/m0/s1
InChIKeyILHACQMXFLZCKZ-SFHVURJKSA-N
MW357.48 g/mol
LogP3.18
Rot. Bonds7

About N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2668149) has the molecular formula C18H23N5OS and a molecular weight of 357.48 g/mol. Its IUPAC name is N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2668149
Molecular FormulaC18H23N5OS
Molecular Weight357.48 g/mol
Exact Mass357.16
IUPAC NameN-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1ccc(-c2nc(SCC(=O)N[C@@](C)(C#N)C(C)C)n[nH]2)cc1
InChIInChI=1S/C18H23N5OS/c1-5-13-6-8-14(9-7-13)16-20-17(23-22-16)25-10-15(24)21-18(4,11-19)12(2)3/h6-9,12H,5,10H2,1-4H3,(H,21,24)(H,20,22,23)/t18-/m0/s1
InChIKeyILHACQMXFLZCKZ-SFHVURJKSA-N
XLogP3.18
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
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CID 7914417
N-[(1R)-1-(4-ethylphenyl)ethyl]-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7722874
N-(4-ethylphenyl)-2-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 22579674
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 7537941
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(furan-2-yl)ethyl]acetamide
CID 8885286
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CID 55538676
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7538569
N-(2,6-dimethylphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7538406
N-[(1S)-1-(1-adamantyl)ethyl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7914334
N-(4-ethylphenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
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N-(3-ethylphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7557618

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2668149) is N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCc1ccc(-c2nc(SCC(=O)N[C@@](C)(C#N)C(C)C)n[nH]2)cc1.
What is the InChIKey of N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is ILHACQMXFLZCKZ-SFHVURJKSA-N. The full InChI is InChI=1S/C18H23N5OS/c1-5-13-6-8-14(9-7-13)16-20-17(23-22-16)25-10-15(24)21-18(4,11-19)12(2)3/h6-9,12H,5,10H2,1-4H3,(H,21,24)(H,20,22,23)/t18-/m0/s1.
What are the key properties of N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 357.48 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2668149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).