N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

C13H21N5O2S — CID 2651315

IUPACN-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)N[C@](C)(C#N)C(C)C)n[nH]c1=O
InChIInChI=1S/C13H21N5O2S/c1-5-6-18-11(20)16-17-12(18)21-7-10(19)15-13(4,8-14)9(2)3/h9H,5-7H2,1-4H3,(H,15,19)(H,16,20)/t13-/m1/s1
InChIKeyNEWKMHKGANHFGG-CYBMUJFWSA-N
MW311.41 g/mol
LogP1.13
Rot. Bonds7

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

N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2651315) has the molecular formula C13H21N5O2S and a molecular weight of 311.41 g/mol. Its IUPAC name is N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2651315
Molecular FormulaC13H21N5O2S
Molecular Weight311.41 g/mol
Exact Mass311.14
IUPAC NameN-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)N[C@](C)(C#N)C(C)C)n[nH]c1=O
InChIInChI=1S/C13H21N5O2S/c1-5-6-18-11(20)16-17-12(18)21-7-10(19)15-13(4,8-14)9(2)3/h9H,5-7H2,1-4H3,(H,15,19)(H,16,20)/t13-/m1/s1
InChIKeyNEWKMHKGANHFGG-CYBMUJFWSA-N
XLogP1.13
TPSA103.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-cyano-1,2-dimethylpropyl)-2-[(5-hydroxy-4-propyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6915530
N,N-bis(2-methylpropyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2650721
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanoethyl)acetamide
CID 8850242
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2651314
N-[(2R)-3-methylbutan-2-yl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7455493
N-tert-butyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7455531
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyanocyclohexyl)acetamide
CID 8438625
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyanocyclopentyl)acetamide
CID 8439062
(2S)-N-tert-butyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8460417
(2R)-N-tert-butyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8460418
(2S)-N-(2-methylpropyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8460424
(2R)-N-(2-cyanoethyl)-N-methyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8460514

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2651315) is N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCCn1c(SCC(=O)N[C@](C)(C#N)C(C)C)n[nH]c1=O.
What is the InChIKey of N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is NEWKMHKGANHFGG-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H21N5O2S/c1-5-6-18-11(20)16-17-12(18)21-7-10(19)15-13(4,8-14)9(2)3/h9H,5-7H2,1-4H3,(H,15,19)(H,16,20)/t13-/m1/s1.
What are the key properties of N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 311.41 g/mol, XLogP of 1.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2651315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).