3-(2-methyloxan-2-yl)-5-pyrrolidin-3-yl-1H-1,2,4-triazole

C12H20N4O — CID 115041631

IUPAC3-(2-methyloxan-2-yl)-5-pyrrolidin-3-yl-1H-1,2,4-triazole
SMILESCC1(c2n[nH]c(C3CCNC3)n2)CCCCO1
InChIInChI=1S/C12H20N4O/c1-12(5-2-3-7-17-12)11-14-10(15-16-11)9-4-6-13-8-9/h9,13H,2-8H2,1H3,(H,14,15,16)
InChIKeyLFEJUTGRQNHIHE-UHFFFAOYSA-N
MW236.32 g/mol
LogP1.30
Rot. Bonds2

About 3-(2-methyloxan-2-yl)-5-pyrrolidin-3-yl-1H-1,2,4-triazole

3-(2-methyloxan-2-yl)-5-pyrrolidin-3-yl-1H-1,2,4-triazole (PubChem CID 115041631) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is 3-(2-methyloxan-2-yl)-5-pyrrolidin-3-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-methyloxan-2-yl)-5-pyrrolidin-3-yl-1H-1,2,4-triazole
PubChem CID115041631
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC Name3-(2-methyloxan-2-yl)-5-pyrrolidin-3-yl-1H-1,2,4-triazole
SMILESCC1(c2n[nH]c(C3CCNC3)n2)CCCCO1
InChIInChI=1S/C12H20N4O/c1-12(5-2-3-7-17-12)11-14-10(15-16-11)9-4-6-13-8-9/h9,13H,2-8H2,1H3,(H,14,15,16)
InChIKeyLFEJUTGRQNHIHE-UHFFFAOYSA-N
XLogP1.30
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methyloxan-2-yl)-5-pyrrolidin-3-yl-1H-1,2,4-triazole?
The IUPAC name of 3-(2-methyloxan-2-yl)-5-pyrrolidin-3-yl-1H-1,2,4-triazole (CID 115041631) is 3-(2-methyloxan-2-yl)-5-pyrrolidin-3-yl-1H-1,2,4-triazole.
What is the SMILES notation for 3-(2-methyloxan-2-yl)-5-pyrrolidin-3-yl-1H-1,2,4-triazole?
The canonical SMILES for 3-(2-methyloxan-2-yl)-5-pyrrolidin-3-yl-1H-1,2,4-triazole is CC1(c2n[nH]c(C3CCNC3)n2)CCCCO1.
What is the InChIKey of 3-(2-methyloxan-2-yl)-5-pyrrolidin-3-yl-1H-1,2,4-triazole?
The InChIKey is LFEJUTGRQNHIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O/c1-12(5-2-3-7-17-12)11-14-10(15-16-11)9-4-6-13-8-9/h9,13H,2-8H2,1H3,(H,14,15,16).
What are the key properties of 3-(2-methyloxan-2-yl)-5-pyrrolidin-3-yl-1H-1,2,4-triazole?
3-(2-methyloxan-2-yl)-5-pyrrolidin-3-yl-1H-1,2,4-triazole has a molecular weight of 236.32 g/mol, XLogP of 1.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyloxan-2-yl)-5-pyrrolidin-3-yl-1H-1,2,4-triazole is sourced from PubChem (CID 115041631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).