3-[3-(methoxymethyl)pyrrolidin-1-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione

C11H20N4OS — CID 64596846

IUPAC3-[3-(methoxymethyl)pyrrolidin-1-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCOCC1CCN(c2n[nH]c(=S)n2C(C)C)C1
InChIInChI=1S/C11H20N4OS/c1-8(2)15-10(12-13-11(15)17)14-5-4-9(6-14)7-16-3/h8-9H,4-7H2,1-3H3,(H,13,17)
InChIKeyRGUGQSXLZXMZSR-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.99
Rot. Bonds4

About 3-[3-(methoxymethyl)pyrrolidin-1-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione

3-[3-(methoxymethyl)pyrrolidin-1-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 64596846) has the molecular formula C11H20N4OS and a molecular weight of 256.37 g/mol. Its IUPAC name is 3-[3-(methoxymethyl)pyrrolidin-1-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[3-(methoxymethyl)pyrrolidin-1-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID64596846
Molecular FormulaC11H20N4OS
Molecular Weight256.37 g/mol
Exact Mass256.14
IUPAC Name3-[3-(methoxymethyl)pyrrolidin-1-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCOCC1CCN(c2n[nH]c(=S)n2C(C)C)C1
InChIInChI=1S/C11H20N4OS/c1-8(2)15-10(12-13-11(15)17)14-5-4-9(6-14)7-16-3/h8-9H,4-7H2,1-3H3,(H,13,17)
InChIKeyRGUGQSXLZXMZSR-UHFFFAOYSA-N
XLogP1.99
TPSA46.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(methoxymethyl)pyrrolidin-1-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[3-(methoxymethyl)pyrrolidin-1-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 64596846) is 3-[3-(methoxymethyl)pyrrolidin-1-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[3-(methoxymethyl)pyrrolidin-1-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[3-(methoxymethyl)pyrrolidin-1-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione is COCC1CCN(c2n[nH]c(=S)n2C(C)C)C1.
What is the InChIKey of 3-[3-(methoxymethyl)pyrrolidin-1-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is RGUGQSXLZXMZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4OS/c1-8(2)15-10(12-13-11(15)17)14-5-4-9(6-14)7-16-3/h8-9H,4-7H2,1-3H3,(H,13,17).
What are the key properties of 3-[3-(methoxymethyl)pyrrolidin-1-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
3-[3-(methoxymethyl)pyrrolidin-1-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 256.37 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(methoxymethyl)pyrrolidin-1-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 64596846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).