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

C17H27N7O2 — CID 70749446

IUPAC2,2-dimethylpropyl 4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
SMILESCn1c(Cn2cncn2)nnc1C1CCN(C(=O)OCC(C)(C)C)CC1
InChIInChI=1S/C17H27N7O2/c1-17(2,3)10-26-16(25)23-7-5-13(6-8-23)15-21-20-14(22(15)4)9-24-12-18-11-19-24/h11-13H,5-10H2,1-4H3
InChIKeyUEYSUKPSTYYSMF-UHFFFAOYSA-N
MW361.45 g/mol
LogP1.82
Rot. Bonds4

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

2,2-dimethylpropyl 4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate (PubChem CID 70749446) has the molecular formula C17H27N7O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 2,2-dimethylpropyl 4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropyl 4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
PubChem CID70749446
Molecular FormulaC17H27N7O2
Molecular Weight361.45 g/mol
Exact Mass361.22
IUPAC Name2,2-dimethylpropyl 4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
SMILESCn1c(Cn2cncn2)nnc1C1CCN(C(=O)OCC(C)(C)C)CC1
InChIInChI=1S/C17H27N7O2/c1-17(2,3)10-26-16(25)23-7-5-13(6-8-23)15-21-20-14(22(15)4)9-24-12-18-11-19-24/h11-13H,5-10H2,1-4H3
InChIKeyUEYSUKPSTYYSMF-UHFFFAOYSA-N
XLogP1.82
TPSA90.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-propionylpiperidine
CID 72933217
N,N-dimethyl-1-(4-methyl-5-{1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methanamine
CID 70719842
ethyl 4-[5-(azepan-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
CID 70732541
4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(2,2-dimethylpropanoyl)piperidine
CID 72845474
3-Fluoropropyl 4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxylate
CID 154787736
4-ethyl-5-({1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-4-yl}methyl)-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50970080
2,2-dimethylpropyl 7-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2,7-diazaspiro[4.5]decane-2-carboxylate
CID 56740249
ethyl 4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1,4'-bipiperidine-1'-carboxylate
CID 70766246
ethyl 4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
CID 70768128
isopropyl 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
CID 70782580
4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-N-propylpiperidine-1-carboxamide
CID 72856957
2-methylpropyl 4-[(5-cyclobutyl-4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperazine-1-carboxylate
CID 75519915

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
The IUPAC name of 2,2-dimethylpropyl 4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate (CID 70749446) is 2,2-dimethylpropyl 4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for 2,2-dimethylpropyl 4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
The canonical SMILES for 2,2-dimethylpropyl 4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate is Cn1c(Cn2cncn2)nnc1C1CCN(C(=O)OCC(C)(C)C)CC1.
What is the InChIKey of 2,2-dimethylpropyl 4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
The InChIKey is UEYSUKPSTYYSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N7O2/c1-17(2,3)10-26-16(25)23-7-5-13(6-8-23)15-21-20-14(22(15)4)9-24-12-18-11-19-24/h11-13H,5-10H2,1-4H3.
What are the key properties of 2,2-dimethylpropyl 4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
2,2-dimethylpropyl 4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate has a molecular weight of 361.45 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 70749446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).