methyl 4-methyl-1-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]piperidine-4-carboxylate

C20H26N4O2 — CID 59216264

IUPACmethyl 4-methyl-1-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1(C)CCN(c2nnc(C3(c4ccccc4)CC3)n2C)CC1
InChIInChI=1S/C20H26N4O2/c1-19(17(25)26-3)11-13-24(14-12-19)18-22-21-16(23(18)2)20(9-10-20)15-7-5-4-6-8-15/h4-8H,9-14H2,1-3H3
InChIKeyOWRJGCPIPPCYTK-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.67
Rot. Bonds4

About methyl 4-methyl-1-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]piperidine-4-carboxylate

methyl 4-methyl-1-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]piperidine-4-carboxylate (PubChem CID 59216264) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is methyl 4-methyl-1-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-1-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]piperidine-4-carboxylate
PubChem CID59216264
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Namemethyl 4-methyl-1-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1(C)CCN(c2nnc(C3(c4ccccc4)CC3)n2C)CC1
InChIInChI=1S/C20H26N4O2/c1-19(17(25)26-3)11-13-24(14-12-19)18-22-21-16(23(18)2)20(9-10-20)15-7-5-4-6-8-15/h4-8H,9-14H2,1-3H3
InChIKeyOWRJGCPIPPCYTK-UHFFFAOYSA-N
XLogP2.67
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-1-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]piperidine-4-carboxylate?
The IUPAC name of methyl 4-methyl-1-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]piperidine-4-carboxylate (CID 59216264) is methyl 4-methyl-1-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 4-methyl-1-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]piperidine-4-carboxylate?
The canonical SMILES for methyl 4-methyl-1-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]piperidine-4-carboxylate is COC(=O)C1(C)CCN(c2nnc(C3(c4ccccc4)CC3)n2C)CC1.
What is the InChIKey of methyl 4-methyl-1-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]piperidine-4-carboxylate?
The InChIKey is OWRJGCPIPPCYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-19(17(25)26-3)11-13-24(14-12-19)18-22-21-16(23(18)2)20(9-10-20)15-7-5-4-6-8-15/h4-8H,9-14H2,1-3H3.
What are the key properties of methyl 4-methyl-1-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]piperidine-4-carboxylate?
methyl 4-methyl-1-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]piperidine-4-carboxylate has a molecular weight of 354.45 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-1-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]piperidine-4-carboxylate is sourced from PubChem (CID 59216264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).