5-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one

C23H29N5O2 — CID 137299384

IUPAC5-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2nc(C3CCN(Cc4ccc(N(C)C)cc4)CC3)[nH]c2=O)cc1
InChIInChI=1S/C23H29N5O2/c1-26(2)19-6-4-17(5-7-19)16-27-14-12-18(13-15-27)22-24-23(29)28(25-22)20-8-10-21(30-3)11-9-20/h4-11,18H,12-16H2,1-3H3,(H,24,25,29)
InChIKeyOQGCIEIVGVXTHH-UHFFFAOYSA-N
MW407.52 g/mol
LogP3.01
Rot. Bonds6

About 5-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one

5-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one (PubChem CID 137299384) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 5-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
PubChem CID137299384
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Name5-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2nc(C3CCN(Cc4ccc(N(C)C)cc4)CC3)[nH]c2=O)cc1
InChIInChI=1S/C23H29N5O2/c1-26(2)19-6-4-17(5-7-19)16-27-14-12-18(13-15-27)22-24-23(29)28(25-22)20-8-10-21(30-3)11-9-20/h4-11,18H,12-16H2,1-3H3,(H,24,25,29)
InChIKeyOQGCIEIVGVXTHH-UHFFFAOYSA-N
XLogP3.01
TPSA66.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one (CID 137299384) is 5-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one is COc1ccc(-n2nc(C3CCN(Cc4ccc(N(C)C)cc4)CC3)[nH]c2=O)cc1.
What is the InChIKey of 5-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one?
The InChIKey is OQGCIEIVGVXTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-26(2)19-6-4-17(5-7-19)16-27-14-12-18(13-15-27)22-24-23(29)28(25-22)20-8-10-21(30-3)11-9-20/h4-11,18H,12-16H2,1-3H3,(H,24,25,29).
What are the key properties of 5-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one?
5-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one has a molecular weight of 407.52 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 137299384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).