1-[(2S)-2-(4-bromophenyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one

C15H17BrN4O — CID 94630935

IUPAC1-[(2S)-2-(4-bromophenyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESO=C(CCn1cncn1)N1CCC[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C15H17BrN4O/c16-13-5-3-12(4-6-13)14-2-1-8-20(14)15(21)7-9-19-11-17-10-18-19/h3-6,10-11,14H,1-2,7-9H2/t14-/m0/s1
InChIKeyXQEQXFHZDSIIJA-AWEZNQCLSA-N
MW349.23 g/mol
LogP2.79
Rot. Bonds4

About 1-[(2S)-2-(4-bromophenyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one

1-[(2S)-2-(4-bromophenyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 94630935) has the molecular formula C15H17BrN4O and a molecular weight of 349.23 g/mol. Its IUPAC name is 1-[(2S)-2-(4-bromophenyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-(4-bromophenyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID94630935
Molecular FormulaC15H17BrN4O
Molecular Weight349.23 g/mol
Exact Mass348.06
IUPAC Name1-[(2S)-2-(4-bromophenyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESO=C(CCn1cncn1)N1CCC[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C15H17BrN4O/c16-13-5-3-12(4-6-13)14-2-1-8-20(14)15(21)7-9-19-11-17-10-18-19/h3-6,10-11,14H,1-2,7-9H2/t14-/m0/s1
InChIKeyXQEQXFHZDSIIJA-AWEZNQCLSA-N
XLogP2.79
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 51075790
1-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 94176770
1-[(2R)-2-(4-chlorophenyl)azepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 95980469
1-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 96578803
1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 70764140
1-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 95779586
methyl 1-[3-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylate
CID 43410218
bis[2-(4-bromophenyl)pyrrolidin-1-yl]methanone
CID 175308107
1-[2-(hydroxymethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 43421122
1-[2-(4-bromophenyl)pyrrolidin-1-yl]-3-(2-hydroxyphenyl)propan-1-one
CID 47064102
(2R)-2-(4-ethoxyphenyl)-N-[3-(1,2,4-triazol-1-yl)propyl]pyrrolidine-1-carboxamide
CID 94058325
2-pyridin-4-yl-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]pyrrolidine-1-carboxamide
CID 132968644

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(4-bromophenyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 1-[(2S)-2-(4-bromophenyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one (CID 94630935) is 1-[(2S)-2-(4-bromophenyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[(2S)-2-(4-bromophenyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 1-[(2S)-2-(4-bromophenyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one is O=C(CCn1cncn1)N1CCC[C@H]1c1ccc(Br)cc1.
What is the InChIKey of 1-[(2S)-2-(4-bromophenyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is XQEQXFHZDSIIJA-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H17BrN4O/c16-13-5-3-12(4-6-13)14-2-1-8-20(14)15(21)7-9-19-11-17-10-18-19/h3-6,10-11,14H,1-2,7-9H2/t14-/m0/s1.
What are the key properties of 1-[(2S)-2-(4-bromophenyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
1-[(2S)-2-(4-bromophenyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 349.23 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(4-bromophenyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 94630935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).