[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-(4-imidazol-1-ylphenyl)methanone

C18H20N6O2 — CID 120949941

IUPAC[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-(4-imidazol-1-ylphenyl)methanone
SMILESO=C(c1ccc(-n2ccnc2)cc1)N1CCC[C@H]1Cn1cc(CO)nn1
InChIInChI=1S/C18H20N6O2/c25-12-15-10-23(21-20-15)11-17-2-1-8-24(17)18(26)14-3-5-16(6-4-14)22-9-7-19-13-22/h3-7,9-10,13,17,25H,1-2,8,11-12H2/t17-/m0/s1
InChIKeyXHZDZDGLSYCIOA-KRWDZBQOSA-N
MW352.40 g/mol
LogP1.26
Rot. Bonds5

About [(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-(4-imidazol-1-ylphenyl)methanone

[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-(4-imidazol-1-ylphenyl)methanone (PubChem CID 120949941) has the molecular formula C18H20N6O2 and a molecular weight of 352.40 g/mol. Its IUPAC name is [(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-(4-imidazol-1-ylphenyl)methanone.

Molecular Properties

Compound Name[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-(4-imidazol-1-ylphenyl)methanone
PubChem CID120949941
Molecular FormulaC18H20N6O2
Molecular Weight352.40 g/mol
Exact Mass352.16
IUPAC Name[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-(4-imidazol-1-ylphenyl)methanone
SMILESO=C(c1ccc(-n2ccnc2)cc1)N1CCC[C@H]1Cn1cc(CO)nn1
InChIInChI=1S/C18H20N6O2/c25-12-15-10-23(21-20-15)11-17-2-1-8-24(17)18(26)14-3-5-16(6-4-14)22-9-7-19-13-22/h3-7,9-10,13,17,25H,1-2,8,11-12H2/t17-/m0/s1
InChIKeyXHZDZDGLSYCIOA-KRWDZBQOSA-N
XLogP1.26
TPSA89.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(4-imidazol-1-ylphenyl)-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 95324252
(4-imidazol-1-ylphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119650241
(2-chlorofuran-3-yl)-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 120949943
[(2R)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-(4-imidazol-1-ylphenyl)methanone
CID 129430226
(4-imidazol-1-ylphenyl)-(2-methylpiperidin-1-yl)methanone
CID 47159866
(E)-1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-3-phenylbut-2-en-1-one
CID 167906141
azetidin-1-yl-(4-imidazol-1-ylphenyl)methanone
CID 166196826
[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-(2-phenyl-1,3-oxazol-4-yl)methanone
CID 120949956
azepan-1-yl-(4-imidazol-1-ylphenyl)methanone
CID 110464231
2-(4-fluorophenoxy)-1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]ethanone
CID 120949932
1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-2-(3-phenylcyclobutyl)ethanone
CID 120949954
(E)-1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-5-phenylpent-4-en-1-one
CID 120949960

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-(4-imidazol-1-ylphenyl)methanone?
The IUPAC name of [(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-(4-imidazol-1-ylphenyl)methanone (CID 120949941) is [(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-(4-imidazol-1-ylphenyl)methanone.
What is the SMILES notation for [(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-(4-imidazol-1-ylphenyl)methanone?
The canonical SMILES for [(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-(4-imidazol-1-ylphenyl)methanone is O=C(c1ccc(-n2ccnc2)cc1)N1CCC[C@H]1Cn1cc(CO)nn1.
What is the InChIKey of [(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-(4-imidazol-1-ylphenyl)methanone?
The InChIKey is XHZDZDGLSYCIOA-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H20N6O2/c25-12-15-10-23(21-20-15)11-17-2-1-8-24(17)18(26)14-3-5-16(6-4-14)22-9-7-19-13-22/h3-7,9-10,13,17,25H,1-2,8,11-12H2/t17-/m0/s1.
What are the key properties of [(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-(4-imidazol-1-ylphenyl)methanone?
[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-(4-imidazol-1-ylphenyl)methanone has a molecular weight of 352.40 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-(4-imidazol-1-ylphenyl)methanone is sourced from PubChem (CID 120949941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).