3-[(2S,4S)-4-methoxypyrrolidin-2-yl]-4-methyl-1,2,4-triazole

C8H14N4O — CID 94552501

IUPAC3-[(2S,4S)-4-methoxypyrrolidin-2-yl]-4-methyl-1,2,4-triazole
SMILESCO[C@@H]1CN[C@H](c2nncn2C)C1
InChIInChI=1S/C8H14N4O/c1-12-5-10-11-8(12)7-3-6(13-2)4-9-7/h5-7,9H,3-4H2,1-2H3/t6-,7-/m0/s1
InChIKeyMIGDXZXCZLGNHN-BQBZGAKWSA-N
MW182.23 g/mol
LogP-0.14
Rot. Bonds2

About 3-[(2S,4S)-4-methoxypyrrolidin-2-yl]-4-methyl-1,2,4-triazole

3-[(2S,4S)-4-methoxypyrrolidin-2-yl]-4-methyl-1,2,4-triazole (PubChem CID 94552501) has the molecular formula C8H14N4O and a molecular weight of 182.23 g/mol. Its IUPAC name is 3-[(2S,4S)-4-methoxypyrrolidin-2-yl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2S,4S)-4-methoxypyrrolidin-2-yl]-4-methyl-1,2,4-triazole
PubChem CID94552501
Molecular FormulaC8H14N4O
Molecular Weight182.23 g/mol
Exact Mass182.12
IUPAC Name3-[(2S,4S)-4-methoxypyrrolidin-2-yl]-4-methyl-1,2,4-triazole
SMILESCO[C@@H]1CN[C@H](c2nncn2C)C1
InChIInChI=1S/C8H14N4O/c1-12-5-10-11-8(12)7-3-6(13-2)4-9-7/h5-7,9H,3-4H2,1-2H3/t6-,7-/m0/s1
InChIKeyMIGDXZXCZLGNHN-BQBZGAKWSA-N
XLogP-0.14
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.23
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,4S)-4-methoxypyrrolidin-2-yl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(2S,4S)-4-methoxypyrrolidin-2-yl]-4-methyl-1,2,4-triazole (CID 94552501) is 3-[(2S,4S)-4-methoxypyrrolidin-2-yl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(2S,4S)-4-methoxypyrrolidin-2-yl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(2S,4S)-4-methoxypyrrolidin-2-yl]-4-methyl-1,2,4-triazole is CO[C@@H]1CN[C@H](c2nncn2C)C1.
What is the InChIKey of 3-[(2S,4S)-4-methoxypyrrolidin-2-yl]-4-methyl-1,2,4-triazole?
The InChIKey is MIGDXZXCZLGNHN-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H14N4O/c1-12-5-10-11-8(12)7-3-6(13-2)4-9-7/h5-7,9H,3-4H2,1-2H3/t6-,7-/m0/s1.
What are the key properties of 3-[(2S,4S)-4-methoxypyrrolidin-2-yl]-4-methyl-1,2,4-triazole?
3-[(2S,4S)-4-methoxypyrrolidin-2-yl]-4-methyl-1,2,4-triazole has a molecular weight of 182.23 g/mol, XLogP of -0.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,4S)-4-methoxypyrrolidin-2-yl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 94552501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).