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

C11H22N6O — CID 137200074

IUPAC3-[[1-(4-methylpiperazin-1-yl)propan-2-ylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(CN1CCN(C)CC1)NCc1n[nH]c(=O)[nH]1
InChIInChI=1S/C11H22N6O/c1-9(8-17-5-3-16(2)4-6-17)12-7-10-13-11(18)15-14-10/h9,12H,3-8H2,1-2H3,(H2,13,14,15,18)
InChIKeyKYKHWPZUWOWKSO-UHFFFAOYSA-N
MW254.34 g/mol
LogP-1.18
Rot. Bonds5

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

3-[[1-(4-methylpiperazin-1-yl)propan-2-ylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 137200074) has the molecular formula C11H22N6O and a molecular weight of 254.34 g/mol. Its IUPAC name is 3-[[1-(4-methylpiperazin-1-yl)propan-2-ylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[1-(4-methylpiperazin-1-yl)propan-2-ylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID137200074
Molecular FormulaC11H22N6O
Molecular Weight254.34 g/mol
Exact Mass254.19
IUPAC Name3-[[1-(4-methylpiperazin-1-yl)propan-2-ylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(CN1CCN(C)CC1)NCc1n[nH]c(=O)[nH]1
InChIInChI=1S/C11H22N6O/c1-9(8-17-5-3-16(2)4-6-17)12-7-10-13-11(18)15-14-10/h9,12H,3-8H2,1-2H3,(H2,13,14,15,18)
InChIKeyKYKHWPZUWOWKSO-UHFFFAOYSA-N
XLogP-1.18
TPSA80.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.34
LogP ≤ 5-1.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[1-(4-methylpiperazin-1-yl)propan-2-ylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-methylpiperazin-1-yl)propan-2-ylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[[1-(4-methylpiperazin-1-yl)propan-2-ylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 137200074) is 3-[[1-(4-methylpiperazin-1-yl)propan-2-ylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[1-(4-methylpiperazin-1-yl)propan-2-ylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[1-(4-methylpiperazin-1-yl)propan-2-ylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one is CC(CN1CCN(C)CC1)NCc1n[nH]c(=O)[nH]1.
What is the InChIKey of 3-[[1-(4-methylpiperazin-1-yl)propan-2-ylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is KYKHWPZUWOWKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N6O/c1-9(8-17-5-3-16(2)4-6-17)12-7-10-13-11(18)15-14-10/h9,12H,3-8H2,1-2H3,(H2,13,14,15,18).
What are the key properties of 3-[[1-(4-methylpiperazin-1-yl)propan-2-ylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[[1-(4-methylpiperazin-1-yl)propan-2-ylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 254.34 g/mol, XLogP of -1.18, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-methylpiperazin-1-yl)propan-2-ylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 137200074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).