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

C19H26N4O3 — CID 53192141

IUPAC[3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-(4-methoxy-2-methylphenyl)methanone
SMILESCOCCc1nc(C2CCCN(C(=O)c3ccc(OC)cc3C)C2)n[nH]1
InChIInChI=1S/C19H26N4O3/c1-13-11-15(26-3)6-7-16(13)19(24)23-9-4-5-14(12-23)18-20-17(21-22-18)8-10-25-2/h6-7,11,14H,4-5,8-10,12H2,1-3H3,(H,20,21,22)
InChIKeyUKCTYWBGQUQNNB-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.33
Rot. Bonds6

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

[3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-(4-methoxy-2-methylphenyl)methanone (PubChem CID 53192141) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is [3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-(4-methoxy-2-methylphenyl)methanone.

Molecular Properties

Compound Name[3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-(4-methoxy-2-methylphenyl)methanone
PubChem CID53192141
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Name[3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-(4-methoxy-2-methylphenyl)methanone
SMILESCOCCc1nc(C2CCCN(C(=O)c3ccc(OC)cc3C)C2)n[nH]1
InChIInChI=1S/C19H26N4O3/c1-13-11-15(26-3)6-7-16(13)19(24)23-9-4-5-14(12-23)18-20-17(21-22-18)8-10-25-2/h6-7,11,14H,4-5,8-10,12H2,1-3H3,(H,20,21,22)
InChIKeyUKCTYWBGQUQNNB-UHFFFAOYSA-N
XLogP2.33
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.33
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]-(4-methoxy-2-methylphenyl)methanone?
The IUPAC name of [3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-(4-methoxy-2-methylphenyl)methanone (CID 53192141) is [3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-(4-methoxy-2-methylphenyl)methanone.
What is the SMILES notation for [3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-(4-methoxy-2-methylphenyl)methanone?
The canonical SMILES for [3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-(4-methoxy-2-methylphenyl)methanone is COCCc1nc(C2CCCN(C(=O)c3ccc(OC)cc3C)C2)n[nH]1.
What is the InChIKey of [3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-(4-methoxy-2-methylphenyl)methanone?
The InChIKey is UKCTYWBGQUQNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-13-11-15(26-3)6-7-16(13)19(24)23-9-4-5-14(12-23)18-20-17(21-22-18)8-10-25-2/h6-7,11,14H,4-5,8-10,12H2,1-3H3,(H,20,21,22).
What are the key properties of [3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-(4-methoxy-2-methylphenyl)methanone?
[3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-(4-methoxy-2-methylphenyl)methanone has a molecular weight of 358.44 g/mol, XLogP of 2.33, 6 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]-(4-methoxy-2-methylphenyl)methanone is sourced from PubChem (CID 53192141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).