3-(4-methylpiperazine-1-carbonyl)-1,4-dihydro-1,2,4-triazol-5-one

C8H13N5O2 — CID 136831997

IUPAC3-(4-methylpiperazine-1-carbonyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESCN1CCN(C(=O)c2n[nH]c(=O)[nH]2)CC1
InChIInChI=1S/C8H13N5O2/c1-12-2-4-13(5-3-12)7(14)6-9-8(15)11-10-6/h2-5H2,1H3,(H2,9,10,11,15)
InChIKeyRPUSKOSOCHSTLZ-UHFFFAOYSA-N
MW211.22 g/mol
LogP-1.51
Rot. Bonds1

About 3-(4-methylpiperazine-1-carbonyl)-1,4-dihydro-1,2,4-triazol-5-one

3-(4-methylpiperazine-1-carbonyl)-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 136831997) has the molecular formula C8H13N5O2 and a molecular weight of 211.22 g/mol. Its IUPAC name is 3-(4-methylpiperazine-1-carbonyl)-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(4-methylpiperazine-1-carbonyl)-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID136831997
Molecular FormulaC8H13N5O2
Molecular Weight211.22 g/mol
Exact Mass211.11
IUPAC Name3-(4-methylpiperazine-1-carbonyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESCN1CCN(C(=O)c2n[nH]c(=O)[nH]2)CC1
InChIInChI=1S/C8H13N5O2/c1-12-2-4-13(5-3-12)7(14)6-9-8(15)11-10-6/h2-5H2,1H3,(H2,9,10,11,15)
InChIKeyRPUSKOSOCHSTLZ-UHFFFAOYSA-N
XLogP-1.51
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 5-1.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(4-methylpiperazin-1-yl)-2H-1,2,4-triazine-3,5-dione
CID 2006407
N-methyl-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]acetamide
CID 136596363
N,N-dimethyl-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
CID 137030761
N-(2,2-dimethylpropyl)-N-methyl-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
CID 140370213
4-(2-oxo-2-piperazin-1-ylethyl)-1H-1,2,4-triazol-5-one
CID 22075242
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N,N-dimethylacetamide
CID 43410655
6-(diethylamino)-2H-1,2,4-triazine-3,5-dione
CID 52167200
6-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]-2H-1,2,4-triazine-3,5-dione
CID 54904326
6-[(2-oxo-2-piperazin-1-ylethyl)amino]-2H-1,2,4-triazine-3,5-dione
CID 60893671
6-[2-[ethyl(methyl)amino]ethylamino]-2H-1,2,4-triazine-3,5-dione
CID 61883718
6-[methyl(2-piperazin-1-ylethyl)amino]-2H-1,2,4-triazine-3,5-dione
CID 63266213
7-ethyl-6,7-dihydro[1,2,4]triazolo[4,3-a]pyrazine-3,8(2H,5H)-dione
CID 75176119

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazine-1-carbonyl)-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-(4-methylpiperazine-1-carbonyl)-1,4-dihydro-1,2,4-triazol-5-one (CID 136831997) is 3-(4-methylpiperazine-1-carbonyl)-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(4-methylpiperazine-1-carbonyl)-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-(4-methylpiperazine-1-carbonyl)-1,4-dihydro-1,2,4-triazol-5-one is CN1CCN(C(=O)c2n[nH]c(=O)[nH]2)CC1.
What is the InChIKey of 3-(4-methylpiperazine-1-carbonyl)-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is RPUSKOSOCHSTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5O2/c1-12-2-4-13(5-3-12)7(14)6-9-8(15)11-10-6/h2-5H2,1H3,(H2,9,10,11,15).
What are the key properties of 3-(4-methylpiperazine-1-carbonyl)-1,4-dihydro-1,2,4-triazol-5-one?
3-(4-methylpiperazine-1-carbonyl)-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 211.22 g/mol, XLogP of -1.51, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazine-1-carbonyl)-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 136831997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).