4-[[1-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]triazol-4-yl]methyl]piperazin-2-one

C16H18ClN5O — CID 139019658

IUPAC4-[[1-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]triazol-4-yl]methyl]piperazin-2-one
SMILESO=C1CN(Cc2cn([C@@H]3CCc4cc(Cl)ccc43)nn2)CCN1
InChIInChI=1S/C16H18ClN5O/c17-12-2-3-14-11(7-12)1-4-15(14)22-9-13(19-20-22)8-21-6-5-18-16(23)10-21/h2-3,7,9,15H,1,4-6,8,10H2,(H,18,23)/t15-/m1/s1
InChIKeyIUMWEMDOQBYWKT-OAHLLOKOSA-N
MW331.81 g/mol
LogP1.40
Rot. Bonds3

About 4-[[1-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]triazol-4-yl]methyl]piperazin-2-one

4-[[1-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]triazol-4-yl]methyl]piperazin-2-one (PubChem CID 139019658) has the molecular formula C16H18ClN5O and a molecular weight of 331.81 g/mol. Its IUPAC name is 4-[[1-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]triazol-4-yl]methyl]piperazin-2-one.

Molecular Properties

Compound Name4-[[1-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]triazol-4-yl]methyl]piperazin-2-one
PubChem CID139019658
Molecular FormulaC16H18ClN5O
Molecular Weight331.81 g/mol
Exact Mass331.12
IUPAC Name4-[[1-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]triazol-4-yl]methyl]piperazin-2-one
SMILESO=C1CN(Cc2cn([C@@H]3CCc4cc(Cl)ccc43)nn2)CCN1
InChIInChI=1S/C16H18ClN5O/c17-12-2-3-14-11(7-12)1-4-15(14)22-9-13(19-20-22)8-21-6-5-18-16(23)10-21/h2-3,7,9,15H,1,4-6,8,10H2,(H,18,23)/t15-/m1/s1
InChIKeyIUMWEMDOQBYWKT-OAHLLOKOSA-N
XLogP1.40
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.81
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[1-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]triazol-4-yl]methyl]piperazin-2-one with MolForge

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Launch Full Analysis

Related Compounds

4-[[1-[(4R)-6-methoxy-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]methyl]piperazin-2-one
CID 139019625
4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]piperazin-2-one
CID 22107793
4-[[1-(5-methyl-2-pyridinyl)triazol-4-yl]methyl]piperazin-2-one
CID 139019667
4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-2-one
CID 8548890
4-[(2,6-dichlorophenyl)methyl]piperazin-2-one
CID 8962883
4-[[1-[1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid)
CID 154885995
4-[[1-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]methyl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid)
CID 154891231
4-[(5-chloropyrazin-2-yl)methyl]piperazin-2-one
CID 103054010
4-[(6-amino-2-pyridinyl)methyl]piperazin-2-one
CID 79243693
1-[[1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]triazol-4-yl]methyl]-1,4-diazepan-5-one
CID 45182627
4-[[6-cyclopropyl-2-(2,4-dichlorophenyl)imidazo[1,2-a]pyrazin-3-yl]methyl]piperazin-2-one
CID 121309818
8-chloro-1,2,3,4a,5,6-hexahydropyrazino[1,2-a]quinolin-4-one
CID 115107511

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]triazol-4-yl]methyl]piperazin-2-one?
The IUPAC name of 4-[[1-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]triazol-4-yl]methyl]piperazin-2-one (CID 139019658) is 4-[[1-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]triazol-4-yl]methyl]piperazin-2-one.
What is the SMILES notation for 4-[[1-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]triazol-4-yl]methyl]piperazin-2-one?
The canonical SMILES for 4-[[1-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]triazol-4-yl]methyl]piperazin-2-one is O=C1CN(Cc2cn([C@@H]3CCc4cc(Cl)ccc43)nn2)CCN1.
What is the InChIKey of 4-[[1-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]triazol-4-yl]methyl]piperazin-2-one?
The InChIKey is IUMWEMDOQBYWKT-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H18ClN5O/c17-12-2-3-14-11(7-12)1-4-15(14)22-9-13(19-20-22)8-21-6-5-18-16(23)10-21/h2-3,7,9,15H,1,4-6,8,10H2,(H,18,23)/t15-/m1/s1.
What are the key properties of 4-[[1-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]triazol-4-yl]methyl]piperazin-2-one?
4-[[1-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]triazol-4-yl]methyl]piperazin-2-one has a molecular weight of 331.81 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]triazol-4-yl]methyl]piperazin-2-one is sourced from PubChem (CID 139019658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).