2-methyl-5-[(3-pyrrolidin-3-ylpiperidin-1-yl)methyl]-4H-1,2,4-triazol-3-one

C13H23N5O — CID 155952234

IUPAC2-methyl-5-[(3-pyrrolidin-3-ylpiperidin-1-yl)methyl]-4H-1,2,4-triazol-3-one
SMILESCn1nc(CN2CCCC(C3CCNC3)C2)[nH]c1=O
InChIInChI=1S/C13H23N5O/c1-17-13(19)15-12(16-17)9-18-6-2-3-11(8-18)10-4-5-14-7-10/h10-11,14H,2-9H2,1H3,(H,15,16,19)
InChIKeyPKKKVAZOLQTYMC-UHFFFAOYSA-N
MW265.36 g/mol
LogP-0.07
Rot. Bonds3

About 2-methyl-5-[(3-pyrrolidin-3-ylpiperidin-1-yl)methyl]-4H-1,2,4-triazol-3-one

2-methyl-5-[(3-pyrrolidin-3-ylpiperidin-1-yl)methyl]-4H-1,2,4-triazol-3-one (PubChem CID 155952234) has the molecular formula C13H23N5O and a molecular weight of 265.36 g/mol. Its IUPAC name is 2-methyl-5-[(3-pyrrolidin-3-ylpiperidin-1-yl)methyl]-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-methyl-5-[(3-pyrrolidin-3-ylpiperidin-1-yl)methyl]-4H-1,2,4-triazol-3-one
PubChem CID155952234
Molecular FormulaC13H23N5O
Molecular Weight265.36 g/mol
Exact Mass265.19
IUPAC Name2-methyl-5-[(3-pyrrolidin-3-ylpiperidin-1-yl)methyl]-4H-1,2,4-triazol-3-one
SMILESCn1nc(CN2CCCC(C3CCNC3)C2)[nH]c1=O
InChIInChI=1S/C13H23N5O/c1-17-13(19)15-12(16-17)9-18-6-2-3-11(8-18)10-4-5-14-7-10/h10-11,14H,2-9H2,1H3,(H,15,16,19)
InChIKeyPKKKVAZOLQTYMC-UHFFFAOYSA-N
XLogP-0.07
TPSA65.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(3-pyrrolidin-3-ylpiperidin-1-yl)methyl]-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-methyl-5-[(3-pyrrolidin-3-ylpiperidin-1-yl)methyl]-4H-1,2,4-triazol-3-one (CID 155952234) is 2-methyl-5-[(3-pyrrolidin-3-ylpiperidin-1-yl)methyl]-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-methyl-5-[(3-pyrrolidin-3-ylpiperidin-1-yl)methyl]-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-methyl-5-[(3-pyrrolidin-3-ylpiperidin-1-yl)methyl]-4H-1,2,4-triazol-3-one is Cn1nc(CN2CCCC(C3CCNC3)C2)[nH]c1=O.
What is the InChIKey of 2-methyl-5-[(3-pyrrolidin-3-ylpiperidin-1-yl)methyl]-4H-1,2,4-triazol-3-one?
The InChIKey is PKKKVAZOLQTYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O/c1-17-13(19)15-12(16-17)9-18-6-2-3-11(8-18)10-4-5-14-7-10/h10-11,14H,2-9H2,1H3,(H,15,16,19).
What are the key properties of 2-methyl-5-[(3-pyrrolidin-3-ylpiperidin-1-yl)methyl]-4H-1,2,4-triazol-3-one?
2-methyl-5-[(3-pyrrolidin-3-ylpiperidin-1-yl)methyl]-4H-1,2,4-triazol-3-one has a molecular weight of 265.36 g/mol, XLogP of -0.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(3-pyrrolidin-3-ylpiperidin-1-yl)methyl]-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 155952234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).