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

C19H17FN4O — CID 87052033

IUPAC(3-fluorophenyl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cccc(F)c1)N1CCCC1c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C19H17FN4O/c20-15-9-4-8-14(12-15)19(25)24-11-5-10-16(24)18-21-17(22-23-18)13-6-2-1-3-7-13/h1-4,6-9,12,16H,5,10-11H2,(H,21,22,23)
InChIKeyDINGJZWRZCUYEA-UHFFFAOYSA-N
MW336.37 g/mol
LogP3.59
Rot. Bonds3

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

(3-fluorophenyl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone (PubChem CID 87052033) has the molecular formula C19H17FN4O and a molecular weight of 336.37 g/mol. Its IUPAC name is (3-fluorophenyl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-fluorophenyl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
PubChem CID87052033
Molecular FormulaC19H17FN4O
Molecular Weight336.37 g/mol
Exact Mass336.14
IUPAC Name(3-fluorophenyl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cccc(F)c1)N1CCCC1c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C19H17FN4O/c20-15-9-4-8-14(12-15)19(25)24-11-5-10-16(24)18-21-17(22-23-18)13-6-2-1-3-7-13/h1-4,6-9,12,16H,5,10-11H2,(H,21,22,23)
InChIKeyDINGJZWRZCUYEA-UHFFFAOYSA-N
XLogP3.59
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (3-fluorophenyl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone (CID 87052033) is (3-fluorophenyl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-fluorophenyl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-fluorophenyl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone is O=C(c1cccc(F)c1)N1CCCC1c1nc(-c2ccccc2)n[nH]1.
What is the InChIKey of (3-fluorophenyl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The InChIKey is DINGJZWRZCUYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O/c20-15-9-4-8-14(12-15)19(25)24-11-5-10-16(24)18-21-17(22-23-18)13-6-2-1-3-7-13/h1-4,6-9,12,16H,5,10-11H2,(H,21,22,23).
What are the key properties of (3-fluorophenyl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
(3-fluorophenyl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone has a molecular weight of 336.37 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 87052033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).