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

C20H25N5OS — CID 55538676

IUPACN-(1-cyanocycloheptyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1ccc(-c2nc(SCC(=O)NC3(C#N)CCCCCC3)n[nH]2)cc1
InChIInChI=1S/C20H25N5OS/c1-2-15-7-9-16(10-8-15)18-22-19(25-24-18)27-13-17(26)23-20(14-21)11-5-3-4-6-12-20/h7-10H,2-6,11-13H2,1H3,(H,23,26)(H,22,24,25)
InChIKeyKTTHKZGMTRKKOX-UHFFFAOYSA-N
MW383.52 g/mol
LogP3.86
Rot. Bonds6

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

N-(1-cyanocycloheptyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 55538676) has the molecular formula C20H25N5OS and a molecular weight of 383.52 g/mol. Its IUPAC name is N-(1-cyanocycloheptyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1-cyanocycloheptyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID55538676
Molecular FormulaC20H25N5OS
Molecular Weight383.52 g/mol
Exact Mass383.18
IUPAC NameN-(1-cyanocycloheptyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1ccc(-c2nc(SCC(=O)NC3(C#N)CCCCCC3)n[nH]2)cc1
InChIInChI=1S/C20H25N5OS/c1-2-15-7-9-16(10-8-15)18-22-19(25-24-18)27-13-17(26)23-20(14-21)11-5-3-4-6-12-20/h7-10H,2-6,11-13H2,1H3,(H,23,26)(H,22,24,25)
InChIKeyKTTHKZGMTRKKOX-UHFFFAOYSA-N
XLogP3.86
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-(1-cyanocyclohexyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7538312
N-(1-cyanocyclohexyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 7538553
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclopentyl)acetamide
CID 7982497
N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7538290
N-(3-ethylphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7557618
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2668149
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-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide
CID 24527221
N-(2,6-dimethylphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7538406
N-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7537966
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
CID 3600264

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocycloheptyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1-cyanocycloheptyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 55538676) is N-(1-cyanocycloheptyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1-cyanocycloheptyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1-cyanocycloheptyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCc1ccc(-c2nc(SCC(=O)NC3(C#N)CCCCCC3)n[nH]2)cc1.
What is the InChIKey of N-(1-cyanocycloheptyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is KTTHKZGMTRKKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5OS/c1-2-15-7-9-16(10-8-15)18-22-19(25-24-18)27-13-17(26)23-20(14-21)11-5-3-4-6-12-20/h7-10H,2-6,11-13H2,1H3,(H,23,26)(H,22,24,25).
What are the key properties of N-(1-cyanocycloheptyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(1-cyanocycloheptyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 383.52 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocycloheptyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 55538676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).