4-(4-chlorophenyl)-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one

C12H13ClN4O — CID 81480645

IUPAC4-(4-chlorophenyl)-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(C2CCCN2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN4O/c13-8-3-5-9(6-4-8)17-11(15-16-12(17)18)10-2-1-7-14-10/h3-6,10,14H,1-2,7H2,(H,16,18)
InChIKeyQZVKFMBHQGALAL-UHFFFAOYSA-N
MW264.72 g/mol
LogP1.64
Rot. Bonds2

About 4-(4-chlorophenyl)-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one

4-(4-chlorophenyl)-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 81480645) has the molecular formula C12H13ClN4O and a molecular weight of 264.72 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one
PubChem CID81480645
Molecular FormulaC12H13ClN4O
Molecular Weight264.72 g/mol
Exact Mass264.08
IUPAC Name4-(4-chlorophenyl)-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(C2CCCN2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN4O/c13-8-3-5-9(6-4-8)17-11(15-16-12(17)18)10-2-1-7-14-10/h3-6,10,14H,1-2,7H2,(H,16,18)
InChIKeyQZVKFMBHQGALAL-UHFFFAOYSA-N
XLogP1.64
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.72
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,5-dichlorophenyl)-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one
CID 107654766
4-(4-nitrophenyl)-3-piperidin-2-yl-1H-1,2,4-triazol-5-one
CID 81482016
4-(3-methylphenyl)-3-piperidin-2-yl-1H-1,2,4-triazol-5-one
CID 81479889
4-(4-chlorophenyl)-3-pyrrolidin-2-yl-1,2,4-triazole
CID 82480433
(2S)-2-(4-chlorophenyl)pyrrolidine
CID 7009380
4-(1-adamantyl)-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one
CID 81482018
2-(4-chlorophenyl)pyrrolidine;ethane
CID 177172941
1-[(4-chlorophenyl)methyl]-2-pyrrolidin-2-ylimidazole
CID 57420134
6-chloro-3-pyrrolidin-2-yl-[1,2,4]triazolo[4,3-a]pyridine
CID 84750911
4-[(4-chlorophenyl)methyl]-3-methyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-triazole
CID 95180464
4-(4-chlorophenyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one
CID 50977605
6-(4-chlorophenyl)-3-[(2S)-piperidin-2-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 99982464

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(4-chlorophenyl)-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one (CID 81480645) is 4-(4-chlorophenyl)-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(4-chlorophenyl)-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(4-chlorophenyl)-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one is O=c1[nH]nc(C2CCCN2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is QZVKFMBHQGALAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O/c13-8-3-5-9(6-4-8)17-11(15-16-12(17)18)10-2-1-7-14-10/h3-6,10,14H,1-2,7H2,(H,16,18).
What are the key properties of 4-(4-chlorophenyl)-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one?
4-(4-chlorophenyl)-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 264.72 g/mol, XLogP of 1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 81480645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).