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

C17H29N5O2 — CID 70768128

IUPACethyl 4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(c2nnc(CN3CCCCC3)n2C)CC1
InChIInChI=1S/C17H29N5O2/c1-3-24-17(23)22-11-7-14(8-12-22)16-19-18-15(20(16)2)13-21-9-5-4-6-10-21/h14H,3-13H2,1-2H3
InChIKeyKYHRAYYYQNREBD-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.14
Rot. Bonds4

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

ethyl 4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate (PubChem CID 70768128) has the molecular formula C17H29N5O2 and a molecular weight of 335.45 g/mol. Its IUPAC name is ethyl 4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
PubChem CID70768128
Molecular FormulaC17H29N5O2
Molecular Weight335.45 g/mol
Exact Mass335.23
IUPAC Nameethyl 4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(c2nnc(CN3CCCCC3)n2C)CC1
InChIInChI=1S/C17H29N5O2/c1-3-24-17(23)22-11-7-14(8-12-22)16-19-18-15(20(16)2)13-21-9-5-4-6-10-21/h14H,3-13H2,1-2H3
InChIKeyKYHRAYYYQNREBD-UHFFFAOYSA-N
XLogP2.14
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

tert-butyl 3-(piperidin-4-yl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 66509378
tert-butyl 4-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl}piperidine-1-carboxylate
CID 102604402
4-{[4-methyl-5-(1-methylpiperidin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}morpholine
CID 70704629
propyl 3-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
CID 70708723
4-({3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}carbonyl)morpholine
CID 70720360
N-ethyl-N-methyl-2-{3-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethanamine
CID 70775487
N,N-dimethyl-1-{4-methyl-5-[1-(morpholin-4-ylcarbonyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methanamine
CID 70714255
ethyl 4-[5-(azepan-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
CID 70732541
propyl 4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
CID 70717409
2,2-dimethylpropyl 4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
CID 70749446
2-methoxyethyl 4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
CID 70767415
butyl 4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
CID 70773602

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate (CID 70768128) is ethyl 4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(c2nnc(CN3CCCCC3)n2C)CC1.
What is the InChIKey of ethyl 4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
The InChIKey is KYHRAYYYQNREBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O2/c1-3-24-17(23)22-11-7-14(8-12-22)16-19-18-15(20(16)2)13-21-9-5-4-6-10-21/h14H,3-13H2,1-2H3.
What are the key properties of ethyl 4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
ethyl 4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate has a molecular weight of 335.45 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 70768128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).