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

C16H29N5O2 — CID 70710358

IUPACpropyl 4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate
SMILESCCCOC(=O)N1CCC(c2nnc(CN(C)C)n2CC)CC1
InChIInChI=1S/C16H29N5O2/c1-5-11-23-16(22)20-9-7-13(8-10-20)15-18-17-14(12-19(3)4)21(15)6-2/h13H,5-12H2,1-4H3
InChIKeyJCPFAMSUQWRZRG-UHFFFAOYSA-N
MW323.44 g/mol
LogP2.09
Rot. Bonds6

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

propyl 4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate (PubChem CID 70710358) has the molecular formula C16H29N5O2 and a molecular weight of 323.44 g/mol. Its IUPAC name is propyl 4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropyl 4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate
PubChem CID70710358
Molecular FormulaC16H29N5O2
Molecular Weight323.44 g/mol
Exact Mass323.23
IUPAC Namepropyl 4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate
SMILESCCCOC(=O)N1CCC(c2nnc(CN(C)C)n2CC)CC1
InChIInChI=1S/C16H29N5O2/c1-5-11-23-16(22)20-9-7-13(8-10-20)15-18-17-14(12-19(3)4)21(15)6-2/h13H,5-12H2,1-4H3
InChIKeyJCPFAMSUQWRZRG-UHFFFAOYSA-N
XLogP2.09
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

propyl 4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
CID 72876935
[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1,1-dioxothian-4-yl)methanone
CID 72848665
1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-phenylethane-1,2-dione
CID 70716578
1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 72932896
[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1,2-oxazol-3-yl)methanone
CID 70709309
1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone
CID 72851249
propyl 4-sulfanylpiperidine-1-carboxylate
CID 142541970
1-[4-ethyl-5-[1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-4-yl]-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine
CID 72881596
cyclopentyl-[4-[4-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 70786110
propan-2-yl 4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidine-1-carboxylate
CID 72886702
propyl azepane-1-carboxylate
CID 91585333
[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 70736537

Frequently Asked Questions

What is the IUPAC name of propyl 4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
The IUPAC name of propyl 4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate (CID 70710358) is propyl 4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for propyl 4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
The canonical SMILES for propyl 4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate is CCCOC(=O)N1CCC(c2nnc(CN(C)C)n2CC)CC1.
What is the InChIKey of propyl 4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
The InChIKey is JCPFAMSUQWRZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O2/c1-5-11-23-16(22)20-9-7-13(8-10-20)15-18-17-14(12-19(3)4)21(15)6-2/h13H,5-12H2,1-4H3.
What are the key properties of propyl 4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
propyl 4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate has a molecular weight of 323.44 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 70710358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).