5-(4-methoxypyrrolidin-2-yl)-1H-1,2,4-triazole

C7H12N4O — CID 61361429

IUPAC5-(4-methoxypyrrolidin-2-yl)-1H-1,2,4-triazole
SMILESCOC1CNC(c2ncn[nH]2)C1
InChIInChI=1S/C7H12N4O/c1-12-5-2-6(8-3-5)7-9-4-10-11-7/h4-6,8H,2-3H2,1H3,(H,9,10,11)
InChIKeyBVJIJBWVLUAIHX-UHFFFAOYSA-N
MW168.20 g/mol
LogP-0.15
Rot. Bonds2

About 5-(4-methoxypyrrolidin-2-yl)-1H-1,2,4-triazole

5-(4-methoxypyrrolidin-2-yl)-1H-1,2,4-triazole (PubChem CID 61361429) has the molecular formula C7H12N4O and a molecular weight of 168.20 g/mol. Its IUPAC name is 5-(4-methoxypyrrolidin-2-yl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(4-methoxypyrrolidin-2-yl)-1H-1,2,4-triazole
PubChem CID61361429
Molecular FormulaC7H12N4O
Molecular Weight168.20 g/mol
Exact Mass168.10
IUPAC Name5-(4-methoxypyrrolidin-2-yl)-1H-1,2,4-triazole
SMILESCOC1CNC(c2ncn[nH]2)C1
InChIInChI=1S/C7H12N4O/c1-12-5-2-6(8-3-5)7-9-4-10-11-7/h4-6,8H,2-3H2,1H3,(H,9,10,11)
InChIKeyBVJIJBWVLUAIHX-UHFFFAOYSA-N
XLogP-0.15
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 ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxypyrrolidin-2-yl)-1H-1,2,4-triazole?
The IUPAC name of 5-(4-methoxypyrrolidin-2-yl)-1H-1,2,4-triazole (CID 61361429) is 5-(4-methoxypyrrolidin-2-yl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-(4-methoxypyrrolidin-2-yl)-1H-1,2,4-triazole?
The canonical SMILES for 5-(4-methoxypyrrolidin-2-yl)-1H-1,2,4-triazole is COC1CNC(c2ncn[nH]2)C1.
What is the InChIKey of 5-(4-methoxypyrrolidin-2-yl)-1H-1,2,4-triazole?
The InChIKey is BVJIJBWVLUAIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O/c1-12-5-2-6(8-3-5)7-9-4-10-11-7/h4-6,8H,2-3H2,1H3,(H,9,10,11).
What are the key properties of 5-(4-methoxypyrrolidin-2-yl)-1H-1,2,4-triazole?
5-(4-methoxypyrrolidin-2-yl)-1H-1,2,4-triazole has a molecular weight of 168.20 g/mol, XLogP of -0.15, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxypyrrolidin-2-yl)-1H-1,2,4-triazole is sourced from PubChem (CID 61361429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).