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

C13H19N5O2S — CID 40748993

IUPACN-[(2R)-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-/m0/s1
InChIKeyDGQNGCYKMATEQW-ZDUSSCGKSA-N
MW309.40 g/mol
LogP1.05
Rot. Bonds6

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

N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 40748993) has the molecular formula C13H19N5O2S and a molecular weight of 309.40 g/mol. Its IUPAC name is N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID40748993
Molecular FormulaC13H19N5O2S
Molecular Weight309.40 g/mol
Exact Mass309.13
IUPAC NameN-[(2R)-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-/m0/s1
InChIKeyDGQNGCYKMATEQW-ZDUSSCGKSA-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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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-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-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 40748993) is N-[(2R)-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-[(2R)-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-[(2R)-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-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is DGQNGCYKMATEQW-ZDUSSCGKSA-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-/m0/s1.
What are the key properties of N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[(2R)-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-[(2R)-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 40748993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).