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

C19H17FN4O — CID 87052030

IUPAC(4-fluorophenyl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(F)cc1)N1CCCC1c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C19H17FN4O/c20-15-10-8-14(9-11-15)19(25)24-12-4-7-16(24)18-21-17(22-23-18)13-5-2-1-3-6-13/h1-3,5-6,8-11,16H,4,7,12H2,(H,21,22,23)
InChIKeySSOJGXBONVMOJP-UHFFFAOYSA-N
MW336.37 g/mol
LogP3.59
Rot. Bonds3

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

(4-fluorophenyl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone (PubChem CID 87052030) has the molecular formula C19H17FN4O and a molecular weight of 336.37 g/mol. Its IUPAC name is (4-fluorophenyl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
PubChem CID87052030
Molecular FormulaC19H17FN4O
Molecular Weight336.37 g/mol
Exact Mass336.14
IUPAC Name(4-fluorophenyl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(F)cc1)N1CCCC1c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C19H17FN4O/c20-15-10-8-14(9-11-15)19(25)24-12-4-7-16(24)18-21-17(22-23-18)13-5-2-1-3-6-13/h1-3,5-6,8-11,16H,4,7,12H2,(H,21,22,23)
InChIKeySSOJGXBONVMOJP-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 (4-fluorophenyl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone (CID 87052030) is (4-fluorophenyl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone is O=C(c1ccc(F)cc1)N1CCCC1c1nc(-c2ccccc2)n[nH]1.
What is the InChIKey of (4-fluorophenyl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The InChIKey is SSOJGXBONVMOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O/c20-15-10-8-14(9-11-15)19(25)24-12-4-7-16(24)18-21-17(22-23-18)13-5-2-1-3-6-13/h1-3,5-6,8-11,16H,4,7,12H2,(H,21,22,23).
What are the key properties of (4-fluorophenyl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
(4-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 (4-fluorophenyl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 87052030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).