(2S)-2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxamide

C12H19N5O2 — CID 74236663

IUPAC(2S)-2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxamide
SMILESNC(=O)N1CCC[C@H]1c1nc(C2CCOCC2)n[nH]1
InChIInChI=1S/C12H19N5O2/c13-12(18)17-5-1-2-9(17)11-14-10(15-16-11)8-3-6-19-7-4-8/h8-9H,1-7H2,(H2,13,18)(H,14,15,16)/t9-/m0/s1
InChIKeyHQAPCQVBIILFNG-VIFPVBQESA-N
MW265.32 g/mol
LogP0.91
Rot. Bonds2

About (2S)-2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxamide

(2S)-2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxamide (PubChem CID 74236663) has the molecular formula C12H19N5O2 and a molecular weight of 265.32 g/mol. Its IUPAC name is (2S)-2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxamide
PubChem CID74236663
Molecular FormulaC12H19N5O2
Molecular Weight265.32 g/mol
Exact Mass265.15
IUPAC Name(2S)-2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxamide
SMILESNC(=O)N1CCC[C@H]1c1nc(C2CCOCC2)n[nH]1
InChIInChI=1S/C12H19N5O2/c13-12(18)17-5-1-2-9(17)11-14-10(15-16-11)8-3-6-19-7-4-8/h8-9H,1-7H2,(H2,13,18)(H,14,15,16)/t9-/m0/s1
InChIKeyHQAPCQVBIILFNG-VIFPVBQESA-N
XLogP0.91
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxamide (CID 74236663) is (2S)-2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxamide is NC(=O)N1CCC[C@H]1c1nc(C2CCOCC2)n[nH]1.
What is the InChIKey of (2S)-2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxamide?
The InChIKey is HQAPCQVBIILFNG-VIFPVBQESA-N. The full InChI is InChI=1S/C12H19N5O2/c13-12(18)17-5-1-2-9(17)11-14-10(15-16-11)8-3-6-19-7-4-8/h8-9H,1-7H2,(H2,13,18)(H,14,15,16)/t9-/m0/s1.
What are the key properties of (2S)-2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxamide?
(2S)-2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxamide has a molecular weight of 265.32 g/mol, XLogP of 0.91, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 74236663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).