3-[(3S)-1-[2-(2,5-dimethylphenoxy)ethyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole

C20H28N4O — CID 129403708

IUPAC3-[(3S)-1-[2-(2,5-dimethylphenoxy)ethyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
SMILESCc1ccc(C)c(OCCN2CCC[C@H](c3nnc4n3CCC4)C2)c1
InChIInChI=1S/C20H28N4O/c1-15-7-8-16(2)18(13-15)25-12-11-23-9-3-5-17(14-23)20-22-21-19-6-4-10-24(19)20/h7-8,13,17H,3-6,9-12,14H2,1-2H3/t17-/m0/s1
InChIKeyNLTQDNZROSORDJ-KRWDZBQOSA-N
MW340.47 g/mol
LogP3.10
Rot. Bonds5

About 3-[(3S)-1-[2-(2,5-dimethylphenoxy)ethyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole

3-[(3S)-1-[2-(2,5-dimethylphenoxy)ethyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole (PubChem CID 129403708) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is 3-[(3S)-1-[2-(2,5-dimethylphenoxy)ethyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole.

Molecular Properties

Compound Name3-[(3S)-1-[2-(2,5-dimethylphenoxy)ethyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
PubChem CID129403708
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name3-[(3S)-1-[2-(2,5-dimethylphenoxy)ethyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
SMILESCc1ccc(C)c(OCCN2CCC[C@H](c3nnc4n3CCC4)C2)c1
InChIInChI=1S/C20H28N4O/c1-15-7-8-16(2)18(13-15)25-12-11-23-9-3-5-17(14-23)20-22-21-19-6-4-10-24(19)20/h7-8,13,17H,3-6,9-12,14H2,1-2H3/t17-/m0/s1
InChIKeyNLTQDNZROSORDJ-KRWDZBQOSA-N
XLogP3.10
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-[2-(2-chloro-4-fluorophenoxy)ethyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
CID 126771219
1-[2-(2,5-dimethylphenoxy)ethyl]piperidin-3-amine
CID 61295726
1-[2-(2,5-dimethylphenoxy)ethyl]-3-methylpiperidin-4-ol
CID 114681408
1-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone
CID 166189095
3-(2-methoxy-4-methylphenoxy)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one
CID 86852707
2-[1-[2-(2,5-dimethylphenoxy)ethyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120728149
3-[(3S)-1-[[4-methyl-2-(1-methylpyrazol-4-yl)phenyl]methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
CID 129481853
1-[2-(2,5-dimethylphenoxy)ethyl]pyrrolidine-3,4-diol
CID 106672249
3-[2-(2,5-dimethylphenoxy)ethyl]-3,9-diazabicyclo[4.2.1]nonane
CID 81490545
1-[3-(2,5-dimethylphenoxy)propyl]piperidine-3-carbaldehyde
CID 62654942
3-cyclohexyl-5-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole
CID 21373808
4-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-6-methylquinazoline
CID 133292091

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[2-(2,5-dimethylphenoxy)ethyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole?
The IUPAC name of 3-[(3S)-1-[2-(2,5-dimethylphenoxy)ethyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole (CID 129403708) is 3-[(3S)-1-[2-(2,5-dimethylphenoxy)ethyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole.
What is the SMILES notation for 3-[(3S)-1-[2-(2,5-dimethylphenoxy)ethyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole?
The canonical SMILES for 3-[(3S)-1-[2-(2,5-dimethylphenoxy)ethyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole is Cc1ccc(C)c(OCCN2CCC[C@H](c3nnc4n3CCC4)C2)c1.
What is the InChIKey of 3-[(3S)-1-[2-(2,5-dimethylphenoxy)ethyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole?
The InChIKey is NLTQDNZROSORDJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H28N4O/c1-15-7-8-16(2)18(13-15)25-12-11-23-9-3-5-17(14-23)20-22-21-19-6-4-10-24(19)20/h7-8,13,17H,3-6,9-12,14H2,1-2H3/t17-/m0/s1.
What are the key properties of 3-[(3S)-1-[2-(2,5-dimethylphenoxy)ethyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole?
3-[(3S)-1-[2-(2,5-dimethylphenoxy)ethyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole has a molecular weight of 340.47 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-[2-(2,5-dimethylphenoxy)ethyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole is sourced from PubChem (CID 129403708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).