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

C18H21N5OS — CID 7538290

IUPACN-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1ccc(-c2nc(SCC(=O)N[C@](C)(C#N)C3CC3)n[nH]2)cc1
InChIInChI=1S/C18H21N5OS/c1-3-12-4-6-13(7-5-12)16-20-17(23-22-16)25-10-15(24)21-18(2,11-19)14-8-9-14/h4-7,14H,3,8-10H2,1-2H3,(H,21,24)(H,20,22,23)/t18-/m1/s1
InChIKeyNSNQDJJZBIDREJ-GOSISDBHSA-N
MW355.47 g/mol
LogP2.93
Rot. Bonds7

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

N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 7538290) has the molecular formula C18H21N5OS and a molecular weight of 355.47 g/mol. Its IUPAC name is N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID7538290
Molecular FormulaC18H21N5OS
Molecular Weight355.47 g/mol
Exact Mass355.15
IUPAC NameN-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1ccc(-c2nc(SCC(=O)N[C@](C)(C#N)C3CC3)n[nH]2)cc1
InChIInChI=1S/C18H21N5OS/c1-3-12-4-6-13(7-5-12)16-20-17(23-22-16)25-10-15(24)21-18(2,11-19)14-8-9-14/h4-7,14H,3,8-10H2,1-2H3,(H,21,24)(H,20,22,23)/t18-/m1/s1
InChIKeyNSNQDJJZBIDREJ-GOSISDBHSA-N
XLogP2.93
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7896721
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-tert-butylphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7914417
N-(1-cyanocycloheptyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55538676
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-pyrimidin-2-ylsulfanylacetamide
CID 8024703
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-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 2668191
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 17441890
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide
CID 121458390
N-[[4-(dimethylamino)phenyl]methyl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8885275
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 11907695
N-(2,6-dimethylphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7538406

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 7538290) is N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCc1ccc(-c2nc(SCC(=O)N[C@](C)(C#N)C3CC3)n[nH]2)cc1.
What is the InChIKey of N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is NSNQDJJZBIDREJ-GOSISDBHSA-N. The full InChI is InChI=1S/C18H21N5OS/c1-3-12-4-6-13(7-5-12)16-20-17(23-22-16)25-10-15(24)21-18(2,11-19)14-8-9-14/h4-7,14H,3,8-10H2,1-2H3,(H,21,24)(H,20,22,23)/t18-/m1/s1.
What are the key properties of N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 355.47 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 7538290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).