N-[2-[2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-2-oxoethyl]butanamide

C16H27N5O2 — CID 71874868

IUPACN-[2-[2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-2-oxoethyl]butanamide
SMILESCCCC(=O)NCC(=O)N1CCCC1c1nncn1CC(C)C
InChIInChI=1S/C16H27N5O2/c1-4-6-14(22)17-9-15(23)21-8-5-7-13(21)16-19-18-11-20(16)10-12(2)3/h11-13H,4-10H2,1-3H3,(H,17,22)
InChIKeyXTIPPFNWGKMDOX-UHFFFAOYSA-N
MW321.43 g/mol
LogP1.51
Rot. Bonds7

About N-[2-[2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-2-oxoethyl]butanamide

N-[2-[2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-2-oxoethyl]butanamide (PubChem CID 71874868) has the molecular formula C16H27N5O2 and a molecular weight of 321.43 g/mol. Its IUPAC name is N-[2-[2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-2-oxoethyl]butanamide.

Molecular Properties

Compound NameN-[2-[2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-2-oxoethyl]butanamide
PubChem CID71874868
Molecular FormulaC16H27N5O2
Molecular Weight321.43 g/mol
Exact Mass321.22
IUPAC NameN-[2-[2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-2-oxoethyl]butanamide
SMILESCCCC(=O)NCC(=O)N1CCCC1c1nncn1CC(C)C
InChIInChI=1S/C16H27N5O2/c1-4-6-14(22)17-9-15(23)21-8-5-7-13(21)16-19-18-11-20(16)10-12(2)3/h11-13H,4-10H2,1-3H3,(H,17,22)
InChIKeyXTIPPFNWGKMDOX-UHFFFAOYSA-N
XLogP1.51
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-2-oxoethyl]butanamide?
The IUPAC name of N-[2-[2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-2-oxoethyl]butanamide (CID 71874868) is N-[2-[2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-2-oxoethyl]butanamide.
What is the SMILES notation for N-[2-[2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-2-oxoethyl]butanamide?
The canonical SMILES for N-[2-[2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-2-oxoethyl]butanamide is CCCC(=O)NCC(=O)N1CCCC1c1nncn1CC(C)C.
What is the InChIKey of N-[2-[2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-2-oxoethyl]butanamide?
The InChIKey is XTIPPFNWGKMDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O2/c1-4-6-14(22)17-9-15(23)21-8-5-7-13(21)16-19-18-11-20(16)10-12(2)3/h11-13H,4-10H2,1-3H3,(H,17,22).
What are the key properties of N-[2-[2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-2-oxoethyl]butanamide?
N-[2-[2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-2-oxoethyl]butanamide has a molecular weight of 321.43 g/mol, XLogP of 1.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-2-oxoethyl]butanamide is sourced from PubChem (CID 71874868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).