(2R)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide

C17H21N5OS — CID 8570622

IUPAC(2R)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)Sc1n[nH]c(-c2ccccc2)n1
InChIInChI=1S/C17H21N5OS/c1-11(2)17(4,10-18)20-15(23)12(3)24-16-19-14(21-22-16)13-8-6-5-7-9-13/h5-9,11-12H,1-4H3,(H,20,23)(H,19,21,22)/t12-,17-/m1/s1
InChIKeyCFEFOKMCGANZLT-SJKOYZFVSA-N
MW343.46 g/mol
LogP3.01
Rot. Bonds6

About (2R)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide

(2R)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 8570622) has the molecular formula C17H21N5OS and a molecular weight of 343.46 g/mol. Its IUPAC name is (2R)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID8570622
Molecular FormulaC17H21N5OS
Molecular Weight343.46 g/mol
Exact Mass343.15
IUPAC Name(2R)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)Sc1n[nH]c(-c2ccccc2)n1
InChIInChI=1S/C17H21N5OS/c1-11(2)17(4,10-18)20-15(23)12(3)24-16-19-14(21-22-16)13-8-6-5-7-9-13/h5-9,11-12H,1-4H3,(H,20,23)(H,19,21,22)/t12-,17-/m1/s1
InChIKeyCFEFOKMCGANZLT-SJKOYZFVSA-N
XLogP3.01
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2R)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 8570622) is (2R)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2R)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)Sc1n[nH]c(-c2ccccc2)n1.
What is the InChIKey of (2R)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is CFEFOKMCGANZLT-SJKOYZFVSA-N. The full InChI is InChI=1S/C17H21N5OS/c1-11(2)17(4,10-18)20-15(23)12(3)24-16-19-14(21-22-16)13-8-6-5-7-9-13/h5-9,11-12H,1-4H3,(H,20,23)(H,19,21,22)/t12-,17-/m1/s1.
What are the key properties of (2R)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2R)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 343.46 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 8570622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).