[3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone

C16H23N5O2 — CID 53192139

IUPAC[3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCOCCc1nc(C2CCCN(C(=O)c3cccn3C)C2)n[nH]1
InChIInChI=1S/C16H23N5O2/c1-20-8-4-6-13(20)16(22)21-9-3-5-12(11-21)15-17-14(18-19-15)7-10-23-2/h4,6,8,12H,3,5,7,9-11H2,1-2H3,(H,17,18,19)
InChIKeyJUOYPYWIEOPGOC-UHFFFAOYSA-N
MW317.39 g/mol
LogP1.35
Rot. Bonds5

About [3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone

[3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone (PubChem CID 53192139) has the molecular formula C16H23N5O2 and a molecular weight of 317.39 g/mol. Its IUPAC name is [3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone.

Molecular Properties

Compound Name[3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone
PubChem CID53192139
Molecular FormulaC16H23N5O2
Molecular Weight317.39 g/mol
Exact Mass317.19
IUPAC Name[3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCOCCc1nc(C2CCCN(C(=O)c3cccn3C)C2)n[nH]1
InChIInChI=1S/C16H23N5O2/c1-20-8-4-6-13(20)16(22)21-9-3-5-12(11-21)15-17-14(18-19-15)7-10-23-2/h4,6,8,12H,3,5,7,9-11H2,1-2H3,(H,17,18,19)
InChIKeyJUOYPYWIEOPGOC-UHFFFAOYSA-N
XLogP1.35
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone?
The IUPAC name of [3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone (CID 53192139) is [3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone.
What is the SMILES notation for [3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone?
The canonical SMILES for [3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone is COCCc1nc(C2CCCN(C(=O)c3cccn3C)C2)n[nH]1.
What is the InChIKey of [3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone?
The InChIKey is JUOYPYWIEOPGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2/c1-20-8-4-6-13(20)16(22)21-9-3-5-12(11-21)15-17-14(18-19-15)7-10-23-2/h4,6,8,12H,3,5,7,9-11H2,1-2H3,(H,17,18,19).
What are the key properties of [3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone?
[3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone has a molecular weight of 317.39 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone is sourced from PubChem (CID 53192139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).