[3-(4-hydroxyphenyl)pyrrolidin-1-yl]-[3-(1,2,4-triazol-1-ylmethyl)phenyl]methanone

C20H20N4O2 — CID 166247244

IUPAC[3-(4-hydroxyphenyl)pyrrolidin-1-yl]-[3-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
SMILESO=C(c1cccc(Cn2cncn2)c1)N1CCC(c2ccc(O)cc2)C1
InChIInChI=1S/C20H20N4O2/c25-19-6-4-16(5-7-19)18-8-9-23(12-18)20(26)17-3-1-2-15(10-17)11-24-14-21-13-22-24/h1-7,10,13-14,18,25H,8-9,11-12H2
InChIKeyLCNQNBLGGFLBJE-UHFFFAOYSA-N
MW348.41 g/mol
LogP2.66
Rot. Bonds4

About [3-(4-hydroxyphenyl)pyrrolidin-1-yl]-[3-(1,2,4-triazol-1-ylmethyl)phenyl]methanone

[3-(4-hydroxyphenyl)pyrrolidin-1-yl]-[3-(1,2,4-triazol-1-ylmethyl)phenyl]methanone (PubChem CID 166247244) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is [3-(4-hydroxyphenyl)pyrrolidin-1-yl]-[3-(1,2,4-triazol-1-ylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[3-(4-hydroxyphenyl)pyrrolidin-1-yl]-[3-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
PubChem CID166247244
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name[3-(4-hydroxyphenyl)pyrrolidin-1-yl]-[3-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
SMILESO=C(c1cccc(Cn2cncn2)c1)N1CCC(c2ccc(O)cc2)C1
InChIInChI=1S/C20H20N4O2/c25-19-6-4-16(5-7-19)18-8-9-23(12-18)20(26)17-3-1-2-15(10-17)11-24-14-21-13-22-24/h1-7,10,13-14,18,25H,8-9,11-12H2
InChIKeyLCNQNBLGGFLBJE-UHFFFAOYSA-N
XLogP2.66
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(azepan-1-ylmethyl)phenyl]-[3-(4-fluorophenyl)pyrrolidin-1-yl]methanone
CID 135115736
3-(1,2,4-triazol-1-ylmethyl)benzoic acid
CID 3159713
[(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]-[3-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 51586964
(3-pyridin-3-ylpyrrolidin-1-yl)-[3-(triazol-1-ylmethyl)phenyl]methanone
CID 166244720
(3-hydroxyphenyl)-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 72922259
3-(1,2,4-triazol-1-ylmethyl)benzoate
CID 7219985
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 30938195
2-[(3S)-1-[3-(pyrazol-1-ylmethyl)benzoyl]pyrrolidin-3-yl]benzoic acid
CID 95724669
(3R)-1-(4-chlorobenzoyl)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]piperidine-3-carboxamide
CID 51960621
[4-(4-methylquinolin-2-yl)piperazin-1-yl]-[3-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 46969927
(4-methylpiperidin-1-yl)-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 24615697
4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]phenol
CID 23585512

Frequently Asked Questions

What is the IUPAC name of [3-(4-hydroxyphenyl)pyrrolidin-1-yl]-[3-(1,2,4-triazol-1-ylmethyl)phenyl]methanone?
The IUPAC name of [3-(4-hydroxyphenyl)pyrrolidin-1-yl]-[3-(1,2,4-triazol-1-ylmethyl)phenyl]methanone (CID 166247244) is [3-(4-hydroxyphenyl)pyrrolidin-1-yl]-[3-(1,2,4-triazol-1-ylmethyl)phenyl]methanone.
What is the SMILES notation for [3-(4-hydroxyphenyl)pyrrolidin-1-yl]-[3-(1,2,4-triazol-1-ylmethyl)phenyl]methanone?
The canonical SMILES for [3-(4-hydroxyphenyl)pyrrolidin-1-yl]-[3-(1,2,4-triazol-1-ylmethyl)phenyl]methanone is O=C(c1cccc(Cn2cncn2)c1)N1CCC(c2ccc(O)cc2)C1.
What is the InChIKey of [3-(4-hydroxyphenyl)pyrrolidin-1-yl]-[3-(1,2,4-triazol-1-ylmethyl)phenyl]methanone?
The InChIKey is LCNQNBLGGFLBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c25-19-6-4-16(5-7-19)18-8-9-23(12-18)20(26)17-3-1-2-15(10-17)11-24-14-21-13-22-24/h1-7,10,13-14,18,25H,8-9,11-12H2.
What are the key properties of [3-(4-hydroxyphenyl)pyrrolidin-1-yl]-[3-(1,2,4-triazol-1-ylmethyl)phenyl]methanone?
[3-(4-hydroxyphenyl)pyrrolidin-1-yl]-[3-(1,2,4-triazol-1-ylmethyl)phenyl]methanone has a molecular weight of 348.41 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-hydroxyphenyl)pyrrolidin-1-yl]-[3-(1,2,4-triazol-1-ylmethyl)phenyl]methanone is sourced from PubChem (CID 166247244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).