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

C12H12Cl2N4O — CID 107654766

IUPAC4-(2,5-dichlorophenyl)-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(C2CCCN2)n1-c1cc(Cl)ccc1Cl
InChIInChI=1S/C12H12Cl2N4O/c13-7-3-4-8(14)10(6-7)18-11(16-17-12(18)19)9-2-1-5-15-9/h3-4,6,9,15H,1-2,5H2,(H,17,19)
InChIKeyPVLOMMUNVYOZJV-UHFFFAOYSA-N
MW299.16 g/mol
LogP2.29
Rot. Bonds2

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

4-(2,5-dichlorophenyl)-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 107654766) has the molecular formula C12H12Cl2N4O and a molecular weight of 299.16 g/mol. Its IUPAC name is 4-(2,5-dichlorophenyl)-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(2,5-dichlorophenyl)-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one
PubChem CID107654766
Molecular FormulaC12H12Cl2N4O
Molecular Weight299.16 g/mol
Exact Mass298.04
IUPAC Name4-(2,5-dichlorophenyl)-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(C2CCCN2)n1-c1cc(Cl)ccc1Cl
InChIInChI=1S/C12H12Cl2N4O/c13-7-3-4-8(14)10(6-7)18-11(16-17-12(18)19)9-2-1-5-15-9/h3-4,6,9,15H,1-2,5H2,(H,17,19)
InChIKeyPVLOMMUNVYOZJV-UHFFFAOYSA-N
XLogP2.29
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dichlorophenyl)-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(2,5-dichlorophenyl)-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one (CID 107654766) is 4-(2,5-dichlorophenyl)-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(2,5-dichlorophenyl)-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(2,5-dichlorophenyl)-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one is O=c1[nH]nc(C2CCCN2)n1-c1cc(Cl)ccc1Cl.
What is the InChIKey of 4-(2,5-dichlorophenyl)-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is PVLOMMUNVYOZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N4O/c13-7-3-4-8(14)10(6-7)18-11(16-17-12(18)19)9-2-1-5-15-9/h3-4,6,9,15H,1-2,5H2,(H,17,19).
What are the key properties of 4-(2,5-dichlorophenyl)-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one?
4-(2,5-dichlorophenyl)-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 299.16 g/mol, XLogP of 2.29, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dichlorophenyl)-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 107654766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).