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

C19H17N7O — CID 136518832

IUPAC2H-benzotriazol-5-yl-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc2n[nH]nc2c1)N1CCCC1c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C19H17N7O/c27-19(13-8-9-14-15(11-13)22-25-21-14)26-10-4-7-16(26)18-20-17(23-24-18)12-5-2-1-3-6-12/h1-3,5-6,8-9,11,16H,4,7,10H2,(H,20,23,24)(H,21,22,25)
InChIKeyUPURDOIETFNPFP-UHFFFAOYSA-N
MW359.39 g/mol
LogP2.72
Rot. Bonds3

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

2H-benzotriazol-5-yl-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone (PubChem CID 136518832) has the molecular formula C19H17N7O and a molecular weight of 359.39 g/mol. Its IUPAC name is 2H-benzotriazol-5-yl-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name2H-benzotriazol-5-yl-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
PubChem CID136518832
Molecular FormulaC19H17N7O
Molecular Weight359.39 g/mol
Exact Mass359.15
IUPAC Name2H-benzotriazol-5-yl-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc2n[nH]nc2c1)N1CCCC1c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C19H17N7O/c27-19(13-8-9-14-15(11-13)22-25-21-14)26-10-4-7-16(26)18-20-17(23-24-18)12-5-2-1-3-6-12/h1-3,5-6,8-9,11,16H,4,7,10H2,(H,20,23,24)(H,21,22,25)
InChIKeyUPURDOIETFNPFP-UHFFFAOYSA-N
XLogP2.72
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2H-benzotriazol-5-yl-(2-phenylpyrrolidin-1-yl)methanone
CID 24658228
[(2R)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 97252746
2H-benzotriazol-5-yl-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 24658259
(1,5-dimethylpyrazol-3-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 87052050
2H-benzotriazol-5-yl-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methanone
CID 102557213
5-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 127712850
(2R)-2-amino-1-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]propan-1-one
CID 120873617
(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
(1-phenylcyclopropyl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 87052044
(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
(2S)-1-(2H-benzotriazole-5-carbonyl)piperidine-2-carboxylic acid
CID 66263146

Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazol-5-yl-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of 2H-benzotriazol-5-yl-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone (CID 136518832) is 2H-benzotriazol-5-yl-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for 2H-benzotriazol-5-yl-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for 2H-benzotriazol-5-yl-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone is O=C(c1ccc2n[nH]nc2c1)N1CCCC1c1nc(-c2ccccc2)n[nH]1.
What is the InChIKey of 2H-benzotriazol-5-yl-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The InChIKey is UPURDOIETFNPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7O/c27-19(13-8-9-14-15(11-13)22-25-21-14)26-10-4-7-16(26)18-20-17(23-24-18)12-5-2-1-3-6-12/h1-3,5-6,8-9,11,16H,4,7,10H2,(H,20,23,24)(H,21,22,25).
What are the key properties of 2H-benzotriazol-5-yl-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
2H-benzotriazol-5-yl-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone has a molecular weight of 359.39 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazol-5-yl-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 136518832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).