2-[4-[[(1S,2R)-4,6-dichloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-4-ethyl-5-methyl-1,2,4-triazol-3-one

C24H26Cl2N4O3 — CID 67311187

IUPAC2-[4-[[(1S,2R)-4,6-dichloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-4-ethyl-5-methyl-1,2,4-triazol-3-one
SMILESCCn1c(C)nn(-c2ccc(O[C@H]3c4cc(Cl)cc(Cl)c4C[C@H]3N3CC[C@@H](O)C3)cc2)c1=O
InChIInChI=1S/C24H26Cl2N4O3/c1-3-29-14(2)27-30(24(29)32)16-4-6-18(7-5-16)33-23-20-10-15(25)11-21(26)19(20)12-22(23)28-9-8-17(31)13-28/h4-7,10-11,17,22-23,31H,3,8-9,12-13H2,1-2H3/t17-,22-,23+/m1/s1
InChIKeyBUVDOSADKRUXSU-ZQMYSKGWSA-N
MW489.40 g/mol
LogP3.78
Rot. Bonds5

About 2-[4-[[(1S,2R)-4,6-dichloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-4-ethyl-5-methyl-1,2,4-triazol-3-one

2-[4-[[(1S,2R)-4,6-dichloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-4-ethyl-5-methyl-1,2,4-triazol-3-one (PubChem CID 67311187) has the molecular formula C24H26Cl2N4O3 and a molecular weight of 489.40 g/mol. Its IUPAC name is 2-[4-[[(1S,2R)-4,6-dichloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-4-ethyl-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[4-[[(1S,2R)-4,6-dichloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-4-ethyl-5-methyl-1,2,4-triazol-3-one
PubChem CID67311187
Molecular FormulaC24H26Cl2N4O3
Molecular Weight489.40 g/mol
Exact Mass488.14
IUPAC Name2-[4-[[(1S,2R)-4,6-dichloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-4-ethyl-5-methyl-1,2,4-triazol-3-one
SMILESCCn1c(C)nn(-c2ccc(O[C@H]3c4cc(Cl)cc(Cl)c4C[C@H]3N3CC[C@@H](O)C3)cc2)c1=O
InChIInChI=1S/C24H26Cl2N4O3/c1-3-29-14(2)27-30(24(29)32)16-4-6-18(7-5-16)33-23-20-10-15(25)11-21(26)19(20)12-22(23)28-9-8-17(31)13-28/h4-7,10-11,17,22-23,31H,3,8-9,12-13H2,1-2H3/t17-,22-,23+/m1/s1
InChIKeyBUVDOSADKRUXSU-ZQMYSKGWSA-N
XLogP3.78
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.40
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[(1S,2R)-4,6-dichloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-4-ethyl-5-methyl-1,2,4-triazol-3-one 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 2-[4-[[(1S,2R)-4,6-dichloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-4-ethyl-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[4-[[(1S,2R)-4,6-dichloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-4-ethyl-5-methyl-1,2,4-triazol-3-one (CID 67311187) is 2-[4-[[(1S,2R)-4,6-dichloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-4-ethyl-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[4-[[(1S,2R)-4,6-dichloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-4-ethyl-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[4-[[(1S,2R)-4,6-dichloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-4-ethyl-5-methyl-1,2,4-triazol-3-one is CCn1c(C)nn(-c2ccc(O[C@H]3c4cc(Cl)cc(Cl)c4C[C@H]3N3CC[C@@H](O)C3)cc2)c1=O.
What is the InChIKey of 2-[4-[[(1S,2R)-4,6-dichloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-4-ethyl-5-methyl-1,2,4-triazol-3-one?
The InChIKey is BUVDOSADKRUXSU-ZQMYSKGWSA-N. The full InChI is InChI=1S/C24H26Cl2N4O3/c1-3-29-14(2)27-30(24(29)32)16-4-6-18(7-5-16)33-23-20-10-15(25)11-21(26)19(20)12-22(23)28-9-8-17(31)13-28/h4-7,10-11,17,22-23,31H,3,8-9,12-13H2,1-2H3/t17-,22-,23+/m1/s1.
What are the key properties of 2-[4-[[(1S,2R)-4,6-dichloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-4-ethyl-5-methyl-1,2,4-triazol-3-one?
2-[4-[[(1S,2R)-4,6-dichloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-4-ethyl-5-methyl-1,2,4-triazol-3-one has a molecular weight of 489.40 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(1S,2R)-4,6-dichloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-4-ethyl-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 67311187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).