methyl 3-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropanoate

C12H18N4O3 — CID 134069581

IUPACmethyl 3-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropanoate
SMILESCOC(=O)CC(=O)N1CCC(c2nncn2C)CC1
InChIInChI=1S/C12H18N4O3/c1-15-8-13-14-12(15)9-3-5-16(6-4-9)10(17)7-11(18)19-2/h8-9H,3-7H2,1-2H3
InChIKeyPZCSSJKZNWXQLC-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.08
Rot. Bonds3

About methyl 3-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropanoate

methyl 3-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropanoate (PubChem CID 134069581) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is methyl 3-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropanoate
PubChem CID134069581
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Namemethyl 3-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropanoate
SMILESCOC(=O)CC(=O)N1CCC(c2nncn2C)CC1
InChIInChI=1S/C12H18N4O3/c1-15-8-13-14-12(15)9-3-5-16(6-4-9)10(17)7-11(18)19-2/h8-9H,3-7H2,1-2H3
InChIKeyPZCSSJKZNWXQLC-UHFFFAOYSA-N
XLogP0.08
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 95841300
5-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-5-oxopentanoic acid
CID 134069580
1-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(1-propan-2-ylpiperidin-4-yl)ethanone
CID 72896818
1-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[(3R)-morpholin-3-yl]ethanone
CID 95728100
2-[(3R)-1,1-dioxothiolan-3-yl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 51943549
(2-ethylpyrimidin-5-yl)-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 72885363
1-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
CID 126758367
N-(furan-2-ylmethyl)-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 154773668
[(1S,3R)-3-aminocyclopentyl]-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone;hydrochloride
CID 154895005
(1-methyl-3-propylpyrazol-5-yl)-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 70706570
[(2S)-1-methylsulfonylpyrrolidin-2-yl]-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 118774467
N-[2-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]acetamide
CID 94180666

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropanoate?
The IUPAC name of methyl 3-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropanoate (CID 134069581) is methyl 3-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropanoate?
The canonical SMILES for methyl 3-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropanoate is COC(=O)CC(=O)N1CCC(c2nncn2C)CC1.
What is the InChIKey of methyl 3-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropanoate?
The InChIKey is PZCSSJKZNWXQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-15-8-13-14-12(15)9-3-5-16(6-4-9)10(17)7-11(18)19-2/h8-9H,3-7H2,1-2H3.
What are the key properties of methyl 3-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropanoate?
methyl 3-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropanoate has a molecular weight of 266.30 g/mol, XLogP of 0.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropanoate is sourced from PubChem (CID 134069581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).