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

C16H23N7O2 — CID 72889436

IUPACethyl 4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(c2nnc(Cn3cncn3)n2C2CC2)CC1
InChIInChI=1S/C16H23N7O2/c1-2-25-16(24)21-7-5-12(6-8-21)15-20-19-14(23(15)13-3-4-13)9-22-11-17-10-18-22/h10-13H,2-9H2,1H3
InChIKeyHYQROJWNVUFGBQ-UHFFFAOYSA-N
MW345.41 g/mol
LogP1.59
Rot. Bonds5

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

ethyl 4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate (PubChem CID 72889436) has the molecular formula C16H23N7O2 and a molecular weight of 345.41 g/mol. Its IUPAC name is ethyl 4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
PubChem CID72889436
Molecular FormulaC16H23N7O2
Molecular Weight345.41 g/mol
Exact Mass345.19
IUPAC Nameethyl 4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(c2nnc(Cn3cncn3)n2C2CC2)CC1
InChIInChI=1S/C16H23N7O2/c1-2-25-16(24)21-7-5-12(6-8-21)15-20-19-14(23(15)13-3-4-13)9-22-11-17-10-18-22/h10-13H,2-9H2,1H3
InChIKeyHYQROJWNVUFGBQ-UHFFFAOYSA-N
XLogP1.59
TPSA90.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-amino-1-[4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 72862911
1-[4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 72845474
4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylbut-2-enyl)piperidine
CID 72876501
propan-2-yl 4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
CID 72846818
4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1H-imidazol-5-ylmethyl)piperidine
CID 72912999
2-(4-methylpyrazol-1-yl)-1-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
CID 72872754
1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pent-3-en-1-one
CID 171153286
1-[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3-methylbutan-1-one
CID 72851332
[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone
CID 72913104
[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 72915871
(2,6-dimethylpyrimidin-4-yl)-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 72925714
(3-hydroxyphenyl)-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 72922259

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate (CID 72889436) is ethyl 4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(c2nnc(Cn3cncn3)n2C2CC2)CC1.
What is the InChIKey of ethyl 4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
The InChIKey is HYQROJWNVUFGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N7O2/c1-2-25-16(24)21-7-5-12(6-8-21)15-20-19-14(23(15)13-3-4-13)9-22-11-17-10-18-22/h10-13H,2-9H2,1H3.
What are the key properties of ethyl 4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
ethyl 4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate has a molecular weight of 345.41 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 72889436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).