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

C13H19N5O2S — CID 40748992

IUPACN-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)[C@@](C)(C#N)NC(=O)CSc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C13H19N5O2S/c1-8(2)13(3,7-14)15-10(19)6-21-12-17-16-11(20)18(12)9-4-5-9/h8-9H,4-6H2,1-3H3,(H,15,19)(H,16,20)/t13-/m1/s1
InChIKeyDGQNGCYKMATEQW-CYBMUJFWSA-N
MW309.40 g/mol
LogP1.05
Rot. Bonds6

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

N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 40748992) has the molecular formula C13H19N5O2S and a molecular weight of 309.40 g/mol. Its IUPAC name is N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID40748992
Molecular FormulaC13H19N5O2S
Molecular Weight309.40 g/mol
Exact Mass309.13
IUPAC NameN-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)[C@@](C)(C#N)NC(=O)CSc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C13H19N5O2S/c1-8(2)13(3,7-14)15-10(19)6-21-12-17-16-11(20)18(12)9-4-5-9/h8-9H,4-6H2,1-3H3,(H,15,19)(H,16,20)/t13-/m1/s1
InChIKeyDGQNGCYKMATEQW-CYBMUJFWSA-N
XLogP1.05
TPSA103.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.40
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide
CID 18202056
N-(1-cyano-1,2-dimethylpropyl)-2-[(5-hydroxy-4-propyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6915530
N-butan-2-yl-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42884178
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-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2651315
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
N-(2-cyanopropan-2-yl)-N-methyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8580477
N-(2-methylbutan-2-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8580571
(2S)-N-cyclopropyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8629608
(2R)-N-cyclopropyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8629620
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8629861

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 40748992) is N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is CC(C)[C@@](C)(C#N)NC(=O)CSc1n[nH]c(=O)n1C1CC1.
What is the InChIKey of N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is DGQNGCYKMATEQW-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H19N5O2S/c1-8(2)13(3,7-14)15-10(19)6-21-12-17-16-11(20)18(12)9-4-5-9/h8-9H,4-6H2,1-3H3,(H,15,19)(H,16,20)/t13-/m1/s1.
What are the key properties of N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 309.40 g/mol, XLogP of 1.05, 6 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-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 40748992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).