3-[[[1-(cyclobutanecarbonyl)piperidin-4-yl]amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one;formic acid

C14H23N5O4 — CID 154913591

IUPAC3-[[[1-(cyclobutanecarbonyl)piperidin-4-yl]amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one;formic acid
SMILESO=C(C1CCC1)N1CCC(NCc2n[nH]c(=O)[nH]2)CC1.O=CO
InChIInChI=1S/C13H21N5O2.CH2O2/c19-12(9-2-1-3-9)18-6-4-10(5-7-18)14-8-11-15-13(20)17-16-11;2-1-3/h9-10,14H,1-8H2,(H2,15,16,17,20);1H,(H,2,3)
InChIKeyBETYAHZCMAZUTJ-UHFFFAOYSA-N
MW325.37 g/mol
LogP-0.32
Rot. Bonds4

About 3-[[[1-(cyclobutanecarbonyl)piperidin-4-yl]amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one;formic acid

3-[[[1-(cyclobutanecarbonyl)piperidin-4-yl]amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one;formic acid (PubChem CID 154913591) has the molecular formula C14H23N5O4 and a molecular weight of 325.37 g/mol. Its IUPAC name is 3-[[[1-(cyclobutanecarbonyl)piperidin-4-yl]amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one;formic acid.

Molecular Properties

Compound Name3-[[[1-(cyclobutanecarbonyl)piperidin-4-yl]amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one;formic acid
PubChem CID154913591
Molecular FormulaC14H23N5O4
Molecular Weight325.37 g/mol
Exact Mass325.18
IUPAC Name3-[[[1-(cyclobutanecarbonyl)piperidin-4-yl]amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one;formic acid
SMILESO=C(C1CCC1)N1CCC(NCc2n[nH]c(=O)[nH]2)CC1.O=CO
InChIInChI=1S/C13H21N5O2.CH2O2/c19-12(9-2-1-3-9)18-6-4-10(5-7-18)14-8-11-15-13(20)17-16-11;2-1-3/h9-10,14H,1-8H2,(H2,15,16,17,20);1H,(H,2,3)
InChIKeyBETYAHZCMAZUTJ-UHFFFAOYSA-N
XLogP-0.32
TPSA131.18 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 5-0.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

cycloheptyl-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone
CID 81483591
cyclopropyl-[4-(pyrrolidin-2-ylmethylamino)piperidin-1-yl]methanone
CID 106637742
cyclopropyl-[4-[(2,6-dichlorophenyl)methylamino]piperidin-1-yl]methanone
CID 43434750
cyclopropyl-[4-[(2-hydroxyphenyl)methylamino]piperidin-1-yl]methanone
CID 43747864
cyclopropyl-[4-(pyridin-2-ylmethylamino)piperidin-1-yl]methanone
CID 43434771
cyclopropyl-[4-[(3,5-dichlorophenyl)methylamino]piperidin-1-yl]methanone
CID 60789546
cyclopentyl-[4-(methylamino)piperidin-1-yl]methanone
CID 60820118
cyclopropyl-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone
CID 43747911
N-[1-(cyclobutanecarbonyl)piperidin-4-yl]acetamide
CID 49348874
N-[1-(cyclopentanecarbonyl)piperidin-4-yl]-2-(6-oxo-1H-pyrimidin-5-yl)acetamide
CID 118765936
N-[1-(cyclopentanecarbonyl)piperidin-4-yl]-5-methyl-2H-triazole-4-carboxamide
CID 122570390
[4-[(3-chloro-4-methylphenyl)methylamino]piperidin-1-yl]-cyclopropylmethanone
CID 106816549

Frequently Asked Questions

What is the IUPAC name of 3-[[[1-(cyclobutanecarbonyl)piperidin-4-yl]amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one;formic acid?
The IUPAC name of 3-[[[1-(cyclobutanecarbonyl)piperidin-4-yl]amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one;formic acid (CID 154913591) is 3-[[[1-(cyclobutanecarbonyl)piperidin-4-yl]amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one;formic acid.
What is the SMILES notation for 3-[[[1-(cyclobutanecarbonyl)piperidin-4-yl]amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one;formic acid?
The canonical SMILES for 3-[[[1-(cyclobutanecarbonyl)piperidin-4-yl]amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one;formic acid is O=C(C1CCC1)N1CCC(NCc2n[nH]c(=O)[nH]2)CC1.O=CO.
What is the InChIKey of 3-[[[1-(cyclobutanecarbonyl)piperidin-4-yl]amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one;formic acid?
The InChIKey is BETYAHZCMAZUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2.CH2O2/c19-12(9-2-1-3-9)18-6-4-10(5-7-18)14-8-11-15-13(20)17-16-11;2-1-3/h9-10,14H,1-8H2,(H2,15,16,17,20);1H,(H,2,3).
What are the key properties of 3-[[[1-(cyclobutanecarbonyl)piperidin-4-yl]amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one;formic acid?
3-[[[1-(cyclobutanecarbonyl)piperidin-4-yl]amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one;formic acid has a molecular weight of 325.37 g/mol, XLogP of -0.32, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-(cyclobutanecarbonyl)piperidin-4-yl]amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one;formic acid is sourced from PubChem (CID 154913591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).