[(2R)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone

C17H17N5O — CID 97252746

IUPAC[(2R)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
SMILESO=C(c1ccc[nH]1)N1CCC[C@@H]1c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C17H17N5O/c23-17(13-8-4-10-18-13)22-11-5-9-14(22)16-19-15(20-21-16)12-6-2-1-3-7-12/h1-4,6-8,10,14,18H,5,9,11H2,(H,19,20,21)/t14-/m1/s1
InChIKeyPCIIYMRWHNCDQP-CQSZACIVSA-N
MW307.36 g/mol
LogP2.78
Rot. Bonds3

About [(2R)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone

[(2R)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone (PubChem CID 97252746) has the molecular formula C17H17N5O and a molecular weight of 307.36 g/mol. Its IUPAC name is [(2R)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name[(2R)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
PubChem CID97252746
Molecular FormulaC17H17N5O
Molecular Weight307.36 g/mol
Exact Mass307.14
IUPAC Name[(2R)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
SMILESO=C(c1ccc[nH]1)N1CCC[C@@H]1c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C17H17N5O/c23-17(13-8-4-10-18-13)22-11-5-9-14(22)16-19-15(20-21-16)12-6-2-1-3-7-12/h1-4,6-8,10,14,18H,5,9,11H2,(H,19,20,21)/t14-/m1/s1
InChIKeyPCIIYMRWHNCDQP-CQSZACIVSA-N
XLogP2.78
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2H-benzotriazol-5-yl-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 136518832
(2R)-2-amino-1-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]propan-1-one
CID 120873617
5-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 127712850
(1,5-dimethylpyrazol-3-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 87052050
(1-phenylcyclopropyl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 87052044
[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone
CID 71924723
(7-fluoro-1-benzofuran-2-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 71908555
(2-methoxy-3-pyridinyl)-[(2R)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 97063239
(3S)-3-hydroxy-4-methyl-1-[(2R)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pentan-1-one
CID 99776576
1H-pyrrol-2-yl-[(2R)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 97332578
(2R)-N-(4-methoxyphenyl)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide
CID 97252833
[(2S)-4-methylmorpholin-2-yl]-[(2R)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 99776573

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone?
The IUPAC name of [(2R)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone (CID 97252746) is [(2R)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone.
What is the SMILES notation for [(2R)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone?
The canonical SMILES for [(2R)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone is O=C(c1ccc[nH]1)N1CCC[C@@H]1c1nc(-c2ccccc2)n[nH]1.
What is the InChIKey of [(2R)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone?
The InChIKey is PCIIYMRWHNCDQP-CQSZACIVSA-N. The full InChI is InChI=1S/C17H17N5O/c23-17(13-8-4-10-18-13)22-11-5-9-14(22)16-19-15(20-21-16)12-6-2-1-3-7-12/h1-4,6-8,10,14,18H,5,9,11H2,(H,19,20,21)/t14-/m1/s1.
What are the key properties of [(2R)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone?
[(2R)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone has a molecular weight of 307.36 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 97252746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).