3-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one

C11H21N5O — CID 137200075

IUPAC3-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(C)N1CCC(NCc2n[nH]c(=O)[nH]2)CC1
InChIInChI=1S/C11H21N5O/c1-8(2)16-5-3-9(4-6-16)12-7-10-13-11(17)15-14-10/h8-9,12H,3-7H2,1-2H3,(H2,13,14,15,17)
InChIKeyFEIUXBNTXJMSIY-UHFFFAOYSA-N
MW239.32 g/mol
LogP0.06
Rot. Bonds4

About 3-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 137200075) has the molecular formula C11H21N5O and a molecular weight of 239.32 g/mol. Its IUPAC name is 3-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID137200075
Molecular FormulaC11H21N5O
Molecular Weight239.32 g/mol
Exact Mass239.17
IUPAC Name3-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(C)N1CCC(NCc2n[nH]c(=O)[nH]2)CC1
InChIInChI=1S/C11H21N5O/c1-8(2)16-5-3-9(4-6-16)12-7-10-13-11(17)15-14-10/h8-9,12H,3-7H2,1-2H3,(H2,13,14,15,17)
InChIKeyFEIUXBNTXJMSIY-UHFFFAOYSA-N
XLogP0.06
TPSA76.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 137200075) is 3-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one is CC(C)N1CCC(NCc2n[nH]c(=O)[nH]2)CC1.
What is the InChIKey of 3-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is FEIUXBNTXJMSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N5O/c1-8(2)16-5-3-9(4-6-16)12-7-10-13-11(17)15-14-10/h8-9,12H,3-7H2,1-2H3,(H2,13,14,15,17).
What are the key properties of 3-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 239.32 g/mol, XLogP of 0.06, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 137200075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).