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

C18H31N5O2 — CID 70732541

IUPACethyl 4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(c2nnc(CN3CCCCCC3)n2C)CC1
InChIInChI=1S/C18H31N5O2/c1-3-25-18(24)23-12-8-15(9-13-23)17-20-19-16(21(17)2)14-22-10-6-4-5-7-11-22/h15H,3-14H2,1-2H3
InChIKeyNNGIIXUWQAVHMS-UHFFFAOYSA-N
MW349.48 g/mol
LogP2.53
Rot. Bonds4

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

ethyl 4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate (PubChem CID 70732541) has the molecular formula C18H31N5O2 and a molecular weight of 349.48 g/mol. Its IUPAC name is ethyl 4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate
PubChem CID70732541
Molecular FormulaC18H31N5O2
Molecular Weight349.48 g/mol
Exact Mass349.25
IUPAC Nameethyl 4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(c2nnc(CN3CCCCCC3)n2C)CC1
InChIInChI=1S/C18H31N5O2/c1-3-25-18(24)23-12-8-15(9-13-23)17-20-19-16(21(17)2)14-22-10-6-4-5-7-11-22/h15H,3-14H2,1-2H3
InChIKeyNNGIIXUWQAVHMS-UHFFFAOYSA-N
XLogP2.53
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

propyl 3-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
CID 70708723
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
4-[5-(azepan-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-N,N-dimethylpiperidine-1-carboxamide
CID 70787609
tert-butyl N-[(3S)-1-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-N-methylcarbamate
CID 96452890
1-Isobutyryl-3'-(2-methoxyethyl)-5',6',8',9'-tetrahydrospiro[piperidine-4,7'-[1,2,4]triazolo[4,3-{A}]azepine]
CID 132336105
3-methylbutyl N-methyl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]carbamate
CID 132390517
3-fluoropropyl N-methyl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]carbamate
CID 132391978
propyl N-methyl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]carbamate
CID 136559708
3-Fluoropropyl 4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxylate
CID 154787736

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate (CID 70732541) is ethyl 4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(c2nnc(CN3CCCCCC3)n2C)CC1.
What is the InChIKey of ethyl 4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
The InChIKey is NNGIIXUWQAVHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O2/c1-3-25-18(24)23-12-8-15(9-13-23)17-20-19-16(21(17)2)14-22-10-6-4-5-7-11-22/h15H,3-14H2,1-2H3.
What are the key properties of ethyl 4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
ethyl 4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate has a molecular weight of 349.48 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 70732541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).