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

C14H20N6O2 — CID 70738536

IUPACmethyl 4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(c2nnc(Cn3ccnc3)n2C)CC1
InChIInChI=1S/C14H20N6O2/c1-18-12(9-19-8-5-15-10-19)16-17-13(18)11-3-6-20(7-4-11)14(21)22-2/h5,8,10-11H,3-4,6-7,9H2,1-2H3
InChIKeyALDUSEUYKCTBQA-UHFFFAOYSA-N
MW304.35 g/mol
LogP1.01
Rot. Bonds3

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

methyl 4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate (PubChem CID 70738536) has the molecular formula C14H20N6O2 and a molecular weight of 304.35 g/mol. Its IUPAC name is methyl 4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate
PubChem CID70738536
Molecular FormulaC14H20N6O2
Molecular Weight304.35 g/mol
Exact Mass304.16
IUPAC Namemethyl 4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(c2nnc(Cn3ccnc3)n2C)CC1
InChIInChI=1S/C14H20N6O2/c1-18-12(9-19-8-5-15-10-19)16-17-13(18)11-3-6-20(7-4-11)14(21)22-2/h5,8,10-11H,3-4,6-7,9H2,1-2H3
InChIKeyALDUSEUYKCTBQA-UHFFFAOYSA-N
XLogP1.01
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate (CID 70738536) is methyl 4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate is COC(=O)N1CCC(c2nnc(Cn3ccnc3)n2C)CC1.
What is the InChIKey of methyl 4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
The InChIKey is ALDUSEUYKCTBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O2/c1-18-12(9-19-8-5-15-10-19)16-17-13(18)11-3-6-20(7-4-11)14(21)22-2/h5,8,10-11H,3-4,6-7,9H2,1-2H3.
What are the key properties of methyl 4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
methyl 4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate has a molecular weight of 304.35 g/mol, XLogP of 1.01, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 70738536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).