4-(2-methoxyethyl)-3-[(2S)-pyrrolidin-2-yl]-1,2,4-triazole

C9H16N4O — CID 94554648

IUPAC4-(2-methoxyethyl)-3-[(2S)-pyrrolidin-2-yl]-1,2,4-triazole
SMILESCOCCn1cnnc1[C@@H]1CCCN1
InChIInChI=1S/C9H16N4O/c1-14-6-5-13-7-11-12-9(13)8-3-2-4-10-8/h7-8,10H,2-6H2,1H3/t8-/m0/s1
InChIKeyZGUZEPQBLDVTPT-QMMMGPOBSA-N
MW196.25 g/mol
LogP0.35
Rot. Bonds4

About 4-(2-methoxyethyl)-3-[(2S)-pyrrolidin-2-yl]-1,2,4-triazole

4-(2-methoxyethyl)-3-[(2S)-pyrrolidin-2-yl]-1,2,4-triazole (PubChem CID 94554648) has the molecular formula C9H16N4O and a molecular weight of 196.25 g/mol. Its IUPAC name is 4-(2-methoxyethyl)-3-[(2S)-pyrrolidin-2-yl]-1,2,4-triazole.

Molecular Properties

Compound Name4-(2-methoxyethyl)-3-[(2S)-pyrrolidin-2-yl]-1,2,4-triazole
PubChem CID94554648
Molecular FormulaC9H16N4O
Molecular Weight196.25 g/mol
Exact Mass196.13
IUPAC Name4-(2-methoxyethyl)-3-[(2S)-pyrrolidin-2-yl]-1,2,4-triazole
SMILESCOCCn1cnnc1[C@@H]1CCCN1
InChIInChI=1S/C9H16N4O/c1-14-6-5-13-7-11-12-9(13)8-3-2-4-10-8/h7-8,10H,2-6H2,1H3/t8-/m0/s1
InChIKeyZGUZEPQBLDVTPT-QMMMGPOBSA-N
XLogP0.35
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethyl)-3-[(2S)-pyrrolidin-2-yl]-1,2,4-triazole?
The IUPAC name of 4-(2-methoxyethyl)-3-[(2S)-pyrrolidin-2-yl]-1,2,4-triazole (CID 94554648) is 4-(2-methoxyethyl)-3-[(2S)-pyrrolidin-2-yl]-1,2,4-triazole.
What is the SMILES notation for 4-(2-methoxyethyl)-3-[(2S)-pyrrolidin-2-yl]-1,2,4-triazole?
The canonical SMILES for 4-(2-methoxyethyl)-3-[(2S)-pyrrolidin-2-yl]-1,2,4-triazole is COCCn1cnnc1[C@@H]1CCCN1.
What is the InChIKey of 4-(2-methoxyethyl)-3-[(2S)-pyrrolidin-2-yl]-1,2,4-triazole?
The InChIKey is ZGUZEPQBLDVTPT-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H16N4O/c1-14-6-5-13-7-11-12-9(13)8-3-2-4-10-8/h7-8,10H,2-6H2,1H3/t8-/m0/s1.
What are the key properties of 4-(2-methoxyethyl)-3-[(2S)-pyrrolidin-2-yl]-1,2,4-triazole?
4-(2-methoxyethyl)-3-[(2S)-pyrrolidin-2-yl]-1,2,4-triazole has a molecular weight of 196.25 g/mol, XLogP of 0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethyl)-3-[(2S)-pyrrolidin-2-yl]-1,2,4-triazole is sourced from PubChem (CID 94554648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).