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

C20H24N6O2 — CID 72876441

IUPACbenzyl 3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate
SMILESCn1c(Cn2ccnc2)nnc1C1CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C20H24N6O2/c1-24-18(13-25-11-9-21-15-25)22-23-19(24)17-8-5-10-26(12-17)20(27)28-14-16-6-3-2-4-7-16/h2-4,6-7,9,11,15,17H,5,8,10,12-14H2,1H3
InChIKeyQSEYJIUYCSVGCD-UHFFFAOYSA-N
MW380.45 g/mol
LogP2.58
Rot. Bonds5

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

benzyl 3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate (PubChem CID 72876441) has the molecular formula C20H24N6O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is benzyl 3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate
PubChem CID72876441
Molecular FormulaC20H24N6O2
Molecular Weight380.45 g/mol
Exact Mass380.20
IUPAC Namebenzyl 3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate
SMILESCn1c(Cn2ccnc2)nnc1C1CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C20H24N6O2/c1-24-18(13-25-11-9-21-15-25)22-23-19(24)17-8-5-10-26(12-17)20(27)28-14-16-6-3-2-4-7-16/h2-4,6-7,9,11,15,17H,5,8,10,12-14H2,1H3
InChIKeyQSEYJIUYCSVGCD-UHFFFAOYSA-N
XLogP2.58
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

(3S)-N-benzyl-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide
CID 97206856
cycloheptyl-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 97191268
(4-hydroxyphenyl)-[(3R)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 97201120
(3S)-N-cyclohexyl-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide
CID 97190758
[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 97203424
1-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 97188321
[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-[6-(methoxymethyl)-2-pyridinyl]methanone
CID 97210835
(2,6-difluorophenyl)-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 97203510
(3-hydroxy-2-pyridinyl)-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 72940615
2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]acetic acid
CID 72868361
2-ethoxy-1-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
CID 72902158
1-[(2-ethylphenyl)methyl]-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
CID 72865571

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate (CID 72876441) is benzyl 3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate is Cn1c(Cn2ccnc2)nnc1C1CCCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
The InChIKey is QSEYJIUYCSVGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2/c1-24-18(13-25-11-9-21-15-25)22-23-19(24)17-8-5-10-26(12-17)20(27)28-14-16-6-3-2-4-7-16/h2-4,6-7,9,11,15,17H,5,8,10,12-14H2,1H3.
What are the key properties of benzyl 3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
benzyl 3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate has a molecular weight of 380.45 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 72876441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).