3-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1,4-dihydro-1,2,4-triazol-5-one

C16H17N5O3 — CID 137001798

IUPAC3-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=C(Cc1n[nH]c(=O)[nH]1)N1CCC(c2nc3ccccc3o2)CC1
InChIInChI=1S/C16H17N5O3/c22-14(9-13-18-16(23)20-19-13)21-7-5-10(6-8-21)15-17-11-3-1-2-4-12(11)24-15/h1-4,10H,5-9H2,(H2,18,19,20,23)
InChIKeyAFLLYAGIBHANKE-UHFFFAOYSA-N
MW327.34 g/mol
LogP1.19
Rot. Bonds3

About 3-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 137001798) has the molecular formula C16H17N5O3 and a molecular weight of 327.34 g/mol. Its IUPAC name is 3-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID137001798
Molecular FormulaC16H17N5O3
Molecular Weight327.34 g/mol
Exact Mass327.13
IUPAC Name3-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=C(Cc1n[nH]c(=O)[nH]1)N1CCC(c2nc3ccccc3o2)CC1
InChIInChI=1S/C16H17N5O3/c22-14(9-13-18-16(23)20-19-13)21-7-5-10(6-8-21)15-17-11-3-1-2-4-12(11)24-15/h1-4,10H,5-9H2,(H2,18,19,20,23)
InChIKeyAFLLYAGIBHANKE-UHFFFAOYSA-N
XLogP1.19
TPSA107.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1,4-dihydro-1,2,4-triazol-5-one with MolForge

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Related Compounds

1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 46663861
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone
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10-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]acridin-9-one
CID 55502854
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-phenylbutane-1,4-dione
CID 31186982
1-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one
CID 51320756
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone
CID 24545071
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-naphthalen-2-yloxyethanone
CID 21008002
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 31187475
N-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-2-phenoxyacetamide
CID 17460898
2-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]sulfanylpropanoic acid
CID 21008031
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone
CID 24545076
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one
CID 24545054

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 137001798) is 3-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1,4-dihydro-1,2,4-triazol-5-one is O=C(Cc1n[nH]c(=O)[nH]1)N1CCC(c2nc3ccccc3o2)CC1.
What is the InChIKey of 3-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is AFLLYAGIBHANKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O3/c22-14(9-13-18-16(23)20-19-13)21-7-5-10(6-8-21)15-17-11-3-1-2-4-12(11)24-15/h1-4,10H,5-9H2,(H2,18,19,20,23).
What are the key properties of 3-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 327.34 g/mol, XLogP of 1.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 137001798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).