3-cyclopropyl-5-[(2S,4R)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole

C15H23N7O — CID 128982778

IUPAC3-cyclopropyl-5-[(2S,4R)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole
SMILESCCn1ncnc1CN1C[C@H](OC)C[C@H]1c1nc(C2CC2)n[nH]1
InChIInChI=1S/C15H23N7O/c1-3-22-13(16-9-17-22)8-21-7-11(23-2)6-12(21)15-18-14(19-20-15)10-4-5-10/h9-12H,3-8H2,1-2H3,(H,18,19,20)/t11-,12+/m1/s1
InChIKeyLAEIYDSKRNARGE-NEPJUHHUSA-N
MW317.40 g/mol
LogP1.26
Rot. Bonds6

About 3-cyclopropyl-5-[(2S,4R)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole

3-cyclopropyl-5-[(2S,4R)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole (PubChem CID 128982778) has the molecular formula C15H23N7O and a molecular weight of 317.40 g/mol. Its IUPAC name is 3-cyclopropyl-5-[(2S,4R)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclopropyl-5-[(2S,4R)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole
PubChem CID128982778
Molecular FormulaC15H23N7O
Molecular Weight317.40 g/mol
Exact Mass317.20
IUPAC Name3-cyclopropyl-5-[(2S,4R)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole
SMILESCCn1ncnc1CN1C[C@H](OC)C[C@H]1c1nc(C2CC2)n[nH]1
InChIInChI=1S/C15H23N7O/c1-3-22-13(16-9-17-22)8-21-7-11(23-2)6-12(21)15-18-14(19-20-15)10-4-5-10/h9-12H,3-8H2,1-2H3,(H,18,19,20)/t11-,12+/m1/s1
InChIKeyLAEIYDSKRNARGE-NEPJUHHUSA-N
XLogP1.26
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.40
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-[(2S,4R)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole?
The IUPAC name of 3-cyclopropyl-5-[(2S,4R)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole (CID 128982778) is 3-cyclopropyl-5-[(2S,4R)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole.
What is the SMILES notation for 3-cyclopropyl-5-[(2S,4R)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole?
The canonical SMILES for 3-cyclopropyl-5-[(2S,4R)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole is CCn1ncnc1CN1C[C@H](OC)C[C@H]1c1nc(C2CC2)n[nH]1.
What is the InChIKey of 3-cyclopropyl-5-[(2S,4R)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole?
The InChIKey is LAEIYDSKRNARGE-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H23N7O/c1-3-22-13(16-9-17-22)8-21-7-11(23-2)6-12(21)15-18-14(19-20-15)10-4-5-10/h9-12H,3-8H2,1-2H3,(H,18,19,20)/t11-,12+/m1/s1.
What are the key properties of 3-cyclopropyl-5-[(2S,4R)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole?
3-cyclopropyl-5-[(2S,4R)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole has a molecular weight of 317.40 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-[(2S,4R)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole is sourced from PubChem (CID 128982778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).