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

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

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Launch Full Analysis

Related Compounds

N-(2-imidazol-1-ylethyl)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 53505813
isopropyl 4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
CID 70757583
4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidine
CID 72871457
4-(1-isopropyl-1H-imidazol-2-yl)-1-(1-pyrrolidinylcarbonyl)piperidine
CID 72889477
4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[(1-methylcyclopropyl)carbonyl]piperidine
CID 72899496
1-(2,2-dimethylpropyl)-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine
CID 72905756
4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(2,2-dimethylpropyl)piperidine
CID 72912276
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[(1-methylimidazol-2-yl)methyl]piperidine-1-carboxamide
CID 86769639
4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(methylsulfonyl)piperidine
CID 70714240
4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(2-methoxy-2-methylpropanoyl)piperidine
CID 72837672
[3-(4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-piperidinyl)-3-oxopropyl]amine dihydrochloride
CID 72893405
1-(cyclobutylmethyl)-3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine
CID 72927968

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).