(3-bromophenyl)-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone

C13H13BrN4O — CID 99877388

IUPAC(3-bromophenyl)-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cccc(Br)c1)N1CC[C@H](n2ccnn2)C1
InChIInChI=1S/C13H13BrN4O/c14-11-3-1-2-10(8-11)13(19)17-6-4-12(9-17)18-7-5-15-16-18/h1-3,5,7-8,12H,4,6,9H2/t12-/m0/s1
InChIKeyIPOOELMQVYEZJG-LBPRGKRZSA-N
MW321.18 g/mol
LogP2.13
Rot. Bonds2

About (3-bromophenyl)-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone

(3-bromophenyl)-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone (PubChem CID 99877388) has the molecular formula C13H13BrN4O and a molecular weight of 321.18 g/mol. Its IUPAC name is (3-bromophenyl)-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromophenyl)-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone
PubChem CID99877388
Molecular FormulaC13H13BrN4O
Molecular Weight321.18 g/mol
Exact Mass320.03
IUPAC Name(3-bromophenyl)-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cccc(Br)c1)N1CC[C@H](n2ccnn2)C1
InChIInChI=1S/C13H13BrN4O/c14-11-3-1-2-10(8-11)13(19)17-6-4-12(9-17)18-7-5-15-16-18/h1-3,5,7-8,12H,4,6,9H2/t12-/m0/s1
InChIKeyIPOOELMQVYEZJG-LBPRGKRZSA-N
XLogP2.13
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.18
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

pyridin-4-yl-[3-(triazol-1-yl)pyrrolidin-1-yl]methanone
CID 121150784
3H-benzimidazol-5-yl-[3-(triazol-1-yl)pyrrolidin-1-yl]methanone
CID 121150916
3-fluoro-N-[3-[3-(triazol-1-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide
CID 121150864
[4-(4-methylphenyl)phenyl]-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone
CID 99877322
[4-(triazol-1-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 121151178
(5-bromofuran-2-yl)-[3-(triazol-1-yl)pyrrolidin-1-yl]methanone
CID 121150950
(3-bromophenyl)-(3-bromopyrrolidin-1-yl)methanone
CID 80677696
[3-(bromomethyl)pyrrolidin-1-yl]-(3-bromophenyl)methanone
CID 80667449
1-benzothiophen-2-yl-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone
CID 99877415
(4-thiophen-3-ylphenyl)-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone
CID 99877323
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3-bromophenyl)methanone
CID 49224623
(3-bromophenyl)-[3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 91892251

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (3-bromophenyl)-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone (CID 99877388) is (3-bromophenyl)-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-bromophenyl)-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-bromophenyl)-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone is O=C(c1cccc(Br)c1)N1CC[C@H](n2ccnn2)C1.
What is the InChIKey of (3-bromophenyl)-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone?
The InChIKey is IPOOELMQVYEZJG-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H13BrN4O/c14-11-3-1-2-10(8-11)13(19)17-6-4-12(9-17)18-7-5-15-16-18/h1-3,5,7-8,12H,4,6,9H2/t12-/m0/s1.
What are the key properties of (3-bromophenyl)-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone?
(3-bromophenyl)-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone has a molecular weight of 321.18 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 99877388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).