4-[5-[(1S)-1-(3,5-dimethylpyrazol-1-yl)ethyl]-3-(ethoxymethyl)-1,2,4-triazol-1-yl]-1-methylpiperidine

C18H30N6O — CID 97269983

IUPAC4-[5-[(1S)-1-(3,5-dimethylpyrazol-1-yl)ethyl]-3-(ethoxymethyl)-1,2,4-triazol-1-yl]-1-methylpiperidine
SMILESCCOCc1nc([C@H](C)n2nc(C)cc2C)n(C2CCN(C)CC2)n1
InChIInChI=1S/C18H30N6O/c1-6-25-12-17-19-18(15(4)23-14(3)11-13(2)20-23)24(21-17)16-7-9-22(5)10-8-16/h11,15-16H,6-10,12H2,1-5H3/t15-/m0/s1
InChIKeyHXOGGEROKWGWSP-HNNXBMFYSA-N
MW346.48 g/mol
LogP2.50
Rot. Bonds6

About 4-[5-[(1S)-1-(3,5-dimethylpyrazol-1-yl)ethyl]-3-(ethoxymethyl)-1,2,4-triazol-1-yl]-1-methylpiperidine

4-[5-[(1S)-1-(3,5-dimethylpyrazol-1-yl)ethyl]-3-(ethoxymethyl)-1,2,4-triazol-1-yl]-1-methylpiperidine (PubChem CID 97269983) has the molecular formula C18H30N6O and a molecular weight of 346.48 g/mol. Its IUPAC name is 4-[5-[(1S)-1-(3,5-dimethylpyrazol-1-yl)ethyl]-3-(ethoxymethyl)-1,2,4-triazol-1-yl]-1-methylpiperidine.

Molecular Properties

Compound Name4-[5-[(1S)-1-(3,5-dimethylpyrazol-1-yl)ethyl]-3-(ethoxymethyl)-1,2,4-triazol-1-yl]-1-methylpiperidine
PubChem CID97269983
Molecular FormulaC18H30N6O
Molecular Weight346.48 g/mol
Exact Mass346.25
IUPAC Name4-[5-[(1S)-1-(3,5-dimethylpyrazol-1-yl)ethyl]-3-(ethoxymethyl)-1,2,4-triazol-1-yl]-1-methylpiperidine
SMILESCCOCc1nc([C@H](C)n2nc(C)cc2C)n(C2CCN(C)CC2)n1
InChIInChI=1S/C18H30N6O/c1-6-25-12-17-19-18(15(4)23-14(3)11-13(2)20-23)24(21-17)16-7-9-22(5)10-8-16/h11,15-16H,6-10,12H2,1-5H3/t15-/m0/s1
InChIKeyHXOGGEROKWGWSP-HNNXBMFYSA-N
XLogP2.50
TPSA61.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1S)-1-(3,5-dimethylpyrazol-1-yl)ethyl]-3-(ethoxymethyl)-1,2,4-triazol-1-yl]-1-methylpiperidine?
The IUPAC name of 4-[5-[(1S)-1-(3,5-dimethylpyrazol-1-yl)ethyl]-3-(ethoxymethyl)-1,2,4-triazol-1-yl]-1-methylpiperidine (CID 97269983) is 4-[5-[(1S)-1-(3,5-dimethylpyrazol-1-yl)ethyl]-3-(ethoxymethyl)-1,2,4-triazol-1-yl]-1-methylpiperidine.
What is the SMILES notation for 4-[5-[(1S)-1-(3,5-dimethylpyrazol-1-yl)ethyl]-3-(ethoxymethyl)-1,2,4-triazol-1-yl]-1-methylpiperidine?
The canonical SMILES for 4-[5-[(1S)-1-(3,5-dimethylpyrazol-1-yl)ethyl]-3-(ethoxymethyl)-1,2,4-triazol-1-yl]-1-methylpiperidine is CCOCc1nc([C@H](C)n2nc(C)cc2C)n(C2CCN(C)CC2)n1.
What is the InChIKey of 4-[5-[(1S)-1-(3,5-dimethylpyrazol-1-yl)ethyl]-3-(ethoxymethyl)-1,2,4-triazol-1-yl]-1-methylpiperidine?
The InChIKey is HXOGGEROKWGWSP-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H30N6O/c1-6-25-12-17-19-18(15(4)23-14(3)11-13(2)20-23)24(21-17)16-7-9-22(5)10-8-16/h11,15-16H,6-10,12H2,1-5H3/t15-/m0/s1.
What are the key properties of 4-[5-[(1S)-1-(3,5-dimethylpyrazol-1-yl)ethyl]-3-(ethoxymethyl)-1,2,4-triazol-1-yl]-1-methylpiperidine?
4-[5-[(1S)-1-(3,5-dimethylpyrazol-1-yl)ethyl]-3-(ethoxymethyl)-1,2,4-triazol-1-yl]-1-methylpiperidine has a molecular weight of 346.48 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(1S)-1-(3,5-dimethylpyrazol-1-yl)ethyl]-3-(ethoxymethyl)-1,2,4-triazol-1-yl]-1-methylpiperidine is sourced from PubChem (CID 97269983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).