(2S)-2-[2-oxo-4-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]butanamide

C11H17N5O2 — CID 57478743

IUPAC(2S)-2-[2-oxo-4-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]butanamide
SMILESCC[C@@H](C(N)=O)N1CC(Cn2cncn2)CC1=O
InChIInChI=1S/C11H17N5O2/c1-2-9(11(12)18)16-5-8(3-10(16)17)4-15-7-13-6-14-15/h6-9H,2-5H2,1H3,(H2,12,18)/t8?,9-/m0/s1
InChIKeyZODAFVAJDXNCRM-GKAPJAKFSA-N
MW251.29 g/mol
LogP-0.61
Rot. Bonds5

About (2S)-2-[2-oxo-4-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]butanamide

(2S)-2-[2-oxo-4-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]butanamide (PubChem CID 57478743) has the molecular formula C11H17N5O2 and a molecular weight of 251.29 g/mol. Its IUPAC name is (2S)-2-[2-oxo-4-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-[2-oxo-4-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]butanamide
PubChem CID57478743
Molecular FormulaC11H17N5O2
Molecular Weight251.29 g/mol
Exact Mass251.14
IUPAC Name(2S)-2-[2-oxo-4-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]butanamide
SMILESCC[C@@H](C(N)=O)N1CC(Cn2cncn2)CC1=O
InChIInChI=1S/C11H17N5O2/c1-2-9(11(12)18)16-5-8(3-10(16)17)4-15-7-13-6-14-15/h6-9H,2-5H2,1H3,(H2,12,18)/t8?,9-/m0/s1
InChIKeyZODAFVAJDXNCRM-GKAPJAKFSA-N
XLogP-0.61
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-oxo-4-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]butanamide?
The IUPAC name of (2S)-2-[2-oxo-4-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]butanamide (CID 57478743) is (2S)-2-[2-oxo-4-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]butanamide.
What is the SMILES notation for (2S)-2-[2-oxo-4-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]butanamide?
The canonical SMILES for (2S)-2-[2-oxo-4-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]butanamide is CC[C@@H](C(N)=O)N1CC(Cn2cncn2)CC1=O.
What is the InChIKey of (2S)-2-[2-oxo-4-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]butanamide?
The InChIKey is ZODAFVAJDXNCRM-GKAPJAKFSA-N. The full InChI is InChI=1S/C11H17N5O2/c1-2-9(11(12)18)16-5-8(3-10(16)17)4-15-7-13-6-14-15/h6-9H,2-5H2,1H3,(H2,12,18)/t8?,9-/m0/s1.
What are the key properties of (2S)-2-[2-oxo-4-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]butanamide?
(2S)-2-[2-oxo-4-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]butanamide has a molecular weight of 251.29 g/mol, XLogP of -0.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-oxo-4-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]butanamide is sourced from PubChem (CID 57478743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).