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

C7H12N4O — CID 122155906

IUPAC4-[(3S,4S)-4-methoxypyrrolidin-3-yl]-2H-triazole
SMILESCO[C@@H]1CNC[C@H]1c1cn[nH]n1
InChIInChI=1S/C7H12N4O/c1-12-7-4-8-2-5(7)6-3-9-11-10-6/h3,5,7-8H,2,4H2,1H3,(H,9,10,11)/t5-,7+/m0/s1
InChIKeyGCICREJUOSGACW-CAHLUQPWSA-N
MW168.20 g/mol
LogP-0.49
Rot. Bonds2

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

4-[(3S,4S)-4-methoxypyrrolidin-3-yl]-2H-triazole (PubChem CID 122155906) has the molecular formula C7H12N4O and a molecular weight of 168.20 g/mol. Its IUPAC name is 4-[(3S,4S)-4-methoxypyrrolidin-3-yl]-2H-triazole.

Molecular Properties

Compound Name4-[(3S,4S)-4-methoxypyrrolidin-3-yl]-2H-triazole
PubChem CID122155906
Molecular FormulaC7H12N4O
Molecular Weight168.20 g/mol
Exact Mass168.10
IUPAC Name4-[(3S,4S)-4-methoxypyrrolidin-3-yl]-2H-triazole
SMILESCO[C@@H]1CNC[C@H]1c1cn[nH]n1
InChIInChI=1S/C7H12N4O/c1-12-7-4-8-2-5(7)6-3-9-11-10-6/h3,5,7-8H,2,4H2,1H3,(H,9,10,11)/t5-,7+/m0/s1
InChIKeyGCICREJUOSGACW-CAHLUQPWSA-N
XLogP-0.49
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4S)-4-methoxypyrrolidin-3-yl]-2H-triazole?
The IUPAC name of 4-[(3S,4S)-4-methoxypyrrolidin-3-yl]-2H-triazole (CID 122155906) is 4-[(3S,4S)-4-methoxypyrrolidin-3-yl]-2H-triazole.
What is the SMILES notation for 4-[(3S,4S)-4-methoxypyrrolidin-3-yl]-2H-triazole?
The canonical SMILES for 4-[(3S,4S)-4-methoxypyrrolidin-3-yl]-2H-triazole is CO[C@@H]1CNC[C@H]1c1cn[nH]n1.
What is the InChIKey of 4-[(3S,4S)-4-methoxypyrrolidin-3-yl]-2H-triazole?
The InChIKey is GCICREJUOSGACW-CAHLUQPWSA-N. The full InChI is InChI=1S/C7H12N4O/c1-12-7-4-8-2-5(7)6-3-9-11-10-6/h3,5,7-8H,2,4H2,1H3,(H,9,10,11)/t5-,7+/m0/s1.
What are the key properties of 4-[(3S,4S)-4-methoxypyrrolidin-3-yl]-2H-triazole?
4-[(3S,4S)-4-methoxypyrrolidin-3-yl]-2H-triazole has a molecular weight of 168.20 g/mol, XLogP of -0.49, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4S)-4-methoxypyrrolidin-3-yl]-2H-triazole is sourced from PubChem (CID 122155906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).