3-[2-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethyl]quinazolin-4-one

C16H18N6O2 — CID 128980985

IUPAC3-[2-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethyl]quinazolin-4-one
SMILESO=c1c2ccccc2ncn1CCN1CCC(O)(c2cn[nH]n2)C1
InChIInChI=1S/C16H18N6O2/c23-15-12-3-1-2-4-13(12)17-11-22(15)8-7-21-6-5-16(24,10-21)14-9-18-20-19-14/h1-4,9,11,24H,5-8,10H2,(H,18,19,20)
InChIKeyLGZXKWJSEZAEAU-UHFFFAOYSA-N
MW326.36 g/mol
LogP0.11
Rot. Bonds4

About 3-[2-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethyl]quinazolin-4-one

3-[2-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethyl]quinazolin-4-one (PubChem CID 128980985) has the molecular formula C16H18N6O2 and a molecular weight of 326.36 g/mol. Its IUPAC name is 3-[2-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[2-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethyl]quinazolin-4-one
PubChem CID128980985
Molecular FormulaC16H18N6O2
Molecular Weight326.36 g/mol
Exact Mass326.15
IUPAC Name3-[2-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethyl]quinazolin-4-one
SMILESO=c1c2ccccc2ncn1CCN1CCC(O)(c2cn[nH]n2)C1
InChIInChI=1S/C16H18N6O2/c23-15-12-3-1-2-4-13(12)17-11-22(15)8-7-21-6-5-16(24,10-21)14-9-18-20-19-14/h1-4,9,11,24H,5-8,10H2,(H,18,19,20)
InChIKeyLGZXKWJSEZAEAU-UHFFFAOYSA-N
XLogP0.11
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-(3-hydroxy-3-phenylpyrrolidin-1-yl)-3-oxopropyl]quinazolin-4-one
CID 91777595
3-[2-[4-(4,4-difluoro-1-hydroxycyclohexyl)triazol-1-yl]ethyl]quinazolin-4-one
CID 166274309
N-cyclopentyl-2-[4-hydroxy-4-[(4-oxoquinazolin-3-yl)methyl]piperidin-1-yl]acetamide
CID 46966128
3-(2-chloroethyl)quinazolin-4-one
CID 4518743
3-propylquinazolin-4-one
CID 529124
3-[[4-hydroxy-1-(2-methyl-3-phenylpropyl)piperidin-4-yl]methyl]quinazolin-4-one
CID 122420674
3-(3-oxo-3-piperazin-1-ylpropyl)quinazolin-4-one;hydrochloride
CID 119402237
2-methoxyethyl 2-[4-hydroxy-4-[(4-oxoquinazolin-3-yl)methyl]piperidin-1-yl]acetate
CID 46955302
[(3R)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-(1-phenylpyrazol-3-yl)methanone
CID 129484688
3-(3-oxo-3-piperidin-1-ylpropyl)quinazolin-4-one
CID 4974516
3-[3-[(5S)-7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-3-oxopropyl]quinazolin-4-one
CID 95201784
3-[[1-(cyclohex-3-ene-1-carbonyl)-4-hydroxypiperidin-4-yl]methyl]quinazolin-4-one
CID 110221527

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethyl]quinazolin-4-one?
The IUPAC name of 3-[2-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethyl]quinazolin-4-one (CID 128980985) is 3-[2-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethyl]quinazolin-4-one.
What is the SMILES notation for 3-[2-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethyl]quinazolin-4-one?
The canonical SMILES for 3-[2-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethyl]quinazolin-4-one is O=c1c2ccccc2ncn1CCN1CCC(O)(c2cn[nH]n2)C1.
What is the InChIKey of 3-[2-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethyl]quinazolin-4-one?
The InChIKey is LGZXKWJSEZAEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O2/c23-15-12-3-1-2-4-13(12)17-11-22(15)8-7-21-6-5-16(24,10-21)14-9-18-20-19-14/h1-4,9,11,24H,5-8,10H2,(H,18,19,20).
What are the key properties of 3-[2-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethyl]quinazolin-4-one?
3-[2-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethyl]quinazolin-4-one has a molecular weight of 326.36 g/mol, XLogP of 0.11, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethyl]quinazolin-4-one is sourced from PubChem (CID 128980985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).