[3-(2,4-dichlorophenyl)pyrrolidin-1-yl]-(2H-triazol-4-yl)methanone

C13H12Cl2N4O — CID 170548700

IUPAC[3-(2,4-dichlorophenyl)pyrrolidin-1-yl]-(2H-triazol-4-yl)methanone
SMILESO=C(c1cn[nH]n1)N1CCC(c2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C13H12Cl2N4O/c14-9-1-2-10(11(15)5-9)8-3-4-19(7-8)13(20)12-6-16-18-17-12/h1-2,5-6,8H,3-4,7H2,(H,16,17,18)
InChIKeyUMMYYFHKLBTKHM-UHFFFAOYSA-N
MW311.17 g/mol
LogP2.74
Rot. Bonds2

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

[3-(2,4-dichlorophenyl)pyrrolidin-1-yl]-(2H-triazol-4-yl)methanone (PubChem CID 170548700) has the molecular formula C13H12Cl2N4O and a molecular weight of 311.17 g/mol. Its IUPAC name is [3-(2,4-dichlorophenyl)pyrrolidin-1-yl]-(2H-triazol-4-yl)methanone.

Molecular Properties

Compound Name[3-(2,4-dichlorophenyl)pyrrolidin-1-yl]-(2H-triazol-4-yl)methanone
PubChem CID170548700
Molecular FormulaC13H12Cl2N4O
Molecular Weight311.17 g/mol
Exact Mass310.04
IUPAC Name[3-(2,4-dichlorophenyl)pyrrolidin-1-yl]-(2H-triazol-4-yl)methanone
SMILESO=C(c1cn[nH]n1)N1CCC(c2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C13H12Cl2N4O/c14-9-1-2-10(11(15)5-9)8-3-4-19(7-8)13(20)12-6-16-18-17-12/h1-2,5-6,8H,3-4,7H2,(H,16,17,18)
InChIKeyUMMYYFHKLBTKHM-UHFFFAOYSA-N
XLogP2.74
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.17
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [3-(2,4-dichlorophenyl)pyrrolidin-1-yl]-(2H-triazol-4-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(2,4-dichlorophenyl)pyrrolidin-1-yl]-(2H-triazol-4-yl)methanone?
The IUPAC name of [3-(2,4-dichlorophenyl)pyrrolidin-1-yl]-(2H-triazol-4-yl)methanone (CID 170548700) is [3-(2,4-dichlorophenyl)pyrrolidin-1-yl]-(2H-triazol-4-yl)methanone.
What is the SMILES notation for [3-(2,4-dichlorophenyl)pyrrolidin-1-yl]-(2H-triazol-4-yl)methanone?
The canonical SMILES for [3-(2,4-dichlorophenyl)pyrrolidin-1-yl]-(2H-triazol-4-yl)methanone is O=C(c1cn[nH]n1)N1CCC(c2ccc(Cl)cc2Cl)C1.
What is the InChIKey of [3-(2,4-dichlorophenyl)pyrrolidin-1-yl]-(2H-triazol-4-yl)methanone?
The InChIKey is UMMYYFHKLBTKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N4O/c14-9-1-2-10(11(15)5-9)8-3-4-19(7-8)13(20)12-6-16-18-17-12/h1-2,5-6,8H,3-4,7H2,(H,16,17,18).
What are the key properties of [3-(2,4-dichlorophenyl)pyrrolidin-1-yl]-(2H-triazol-4-yl)methanone?
[3-(2,4-dichlorophenyl)pyrrolidin-1-yl]-(2H-triazol-4-yl)methanone has a molecular weight of 311.17 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,4-dichlorophenyl)pyrrolidin-1-yl]-(2H-triazol-4-yl)methanone is sourced from PubChem (CID 170548700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).