methyl 2-[4-[2-(3-amino-1,2,4-triazol-1-yl)acetyl]piperazin-1-yl]acetate

C11H18N6O3 — CID 61115932

IUPACmethyl 2-[4-[2-(3-amino-1,2,4-triazol-1-yl)acetyl]piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(C(=O)Cn2cnc(N)n2)CC1
InChIInChI=1S/C11H18N6O3/c1-20-10(19)7-15-2-4-16(5-3-15)9(18)6-17-8-13-11(12)14-17/h8H,2-7H2,1H3,(H2,12,14)
InChIKeyJIJYJWTZCDKYJV-UHFFFAOYSA-N
MW282.30 g/mol
LogP-1.82
Rot. Bonds4

About methyl 2-[4-[2-(3-amino-1,2,4-triazol-1-yl)acetyl]piperazin-1-yl]acetate

methyl 2-[4-[2-(3-amino-1,2,4-triazol-1-yl)acetyl]piperazin-1-yl]acetate (PubChem CID 61115932) has the molecular formula C11H18N6O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is methyl 2-[4-[2-(3-amino-1,2,4-triazol-1-yl)acetyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-(3-amino-1,2,4-triazol-1-yl)acetyl]piperazin-1-yl]acetate
PubChem CID61115932
Molecular FormulaC11H18N6O3
Molecular Weight282.30 g/mol
Exact Mass282.14
IUPAC Namemethyl 2-[4-[2-(3-amino-1,2,4-triazol-1-yl)acetyl]piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(C(=O)Cn2cnc(N)n2)CC1
InChIInChI=1S/C11H18N6O3/c1-20-10(19)7-15-2-4-16(5-3-15)9(18)6-17-8-13-11(12)14-17/h8H,2-7H2,1H3,(H2,12,14)
InChIKeyJIJYJWTZCDKYJV-UHFFFAOYSA-N
XLogP-1.82
TPSA106.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 5-1.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(3-amino-1,2,4-triazol-1-yl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
CID 61112019
2-(3-amino-1,2,4-triazol-1-yl)-1-(4,4-dimethylpiperidin-1-yl)ethanone
CID 62935640
methyl 2-[4-[2-(4-aminopiperidin-1-yl)acetyl]piperazin-1-yl]acetate
CID 79323233
2-(3-amino-1,2,4-triazol-1-yl)-1-[4-(furan-2-ylmethyl)piperazin-1-yl]ethanone
CID 61113519
2-(3-amino-1,2,4-triazol-1-yl)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 107210992
methyl 2-(4-butanoylpiperazin-1-yl)acetate
CID 61238524
2-(3-amino-1,2,4-triazol-1-yl)-1-(3-propoxypiperidin-1-yl)ethanone
CID 61171706
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(3-amino-1,2,4-triazol-1-yl)ethanone
CID 113335471
methyl 2-[4-[2-(azetidin-3-yl)acetyl]piperazin-1-yl]acetate
CID 64611192
methyl 2-[4-(3-amino-4-fluorobenzoyl)piperazin-1-yl]acetate
CID 61114419
methyl 2-[4-(4-amino-5-ethyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]acetate
CID 62080955
2-(3-amino-1,2,4-triazol-1-yl)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone
CID 66394190

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-(3-amino-1,2,4-triazol-1-yl)acetyl]piperazin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[2-(3-amino-1,2,4-triazol-1-yl)acetyl]piperazin-1-yl]acetate (CID 61115932) is methyl 2-[4-[2-(3-amino-1,2,4-triazol-1-yl)acetyl]piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[2-(3-amino-1,2,4-triazol-1-yl)acetyl]piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[2-(3-amino-1,2,4-triazol-1-yl)acetyl]piperazin-1-yl]acetate is COC(=O)CN1CCN(C(=O)Cn2cnc(N)n2)CC1.
What is the InChIKey of methyl 2-[4-[2-(3-amino-1,2,4-triazol-1-yl)acetyl]piperazin-1-yl]acetate?
The InChIKey is JIJYJWTZCDKYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N6O3/c1-20-10(19)7-15-2-4-16(5-3-15)9(18)6-17-8-13-11(12)14-17/h8H,2-7H2,1H3,(H2,12,14).
What are the key properties of methyl 2-[4-[2-(3-amino-1,2,4-triazol-1-yl)acetyl]piperazin-1-yl]acetate?
methyl 2-[4-[2-(3-amino-1,2,4-triazol-1-yl)acetyl]piperazin-1-yl]acetate has a molecular weight of 282.30 g/mol, XLogP of -1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-(3-amino-1,2,4-triazol-1-yl)acetyl]piperazin-1-yl]acetate is sourced from PubChem (CID 61115932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).