methyl 4-(2-propan-2-yl-1,2,4-triazol-3-yl)piperidine-1-carboxylate

C12H20N4O2 — CID 67734797

IUPACmethyl 4-(2-propan-2-yl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(c2ncnn2C(C)C)CC1
InChIInChI=1S/C12H20N4O2/c1-9(2)16-11(13-8-14-16)10-4-6-15(7-5-10)12(17)18-3/h8-10H,4-7H2,1-3H3
InChIKeyLNLIFEJJURTADY-UHFFFAOYSA-N
MW252.32 g/mol
LogP1.80
Rot. Bonds2

About methyl 4-(2-propan-2-yl-1,2,4-triazol-3-yl)piperidine-1-carboxylate

methyl 4-(2-propan-2-yl-1,2,4-triazol-3-yl)piperidine-1-carboxylate (PubChem CID 67734797) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is methyl 4-(2-propan-2-yl-1,2,4-triazol-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-propan-2-yl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
PubChem CID67734797
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Namemethyl 4-(2-propan-2-yl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(c2ncnn2C(C)C)CC1
InChIInChI=1S/C12H20N4O2/c1-9(2)16-11(13-8-14-16)10-4-6-15(7-5-10)12(17)18-3/h8-10H,4-7H2,1-3H3
InChIKeyLNLIFEJJURTADY-UHFFFAOYSA-N
XLogP1.80
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(4-Methylpiperidin-1-yl)propyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 71893532
N,N-Diethyl-3-{[4-(propan-2-YL)-4H-1,2,4-triazol-3-YL]methyl}piperidine-1-carboxamide
CID 91911869
tert-butyl 4-(5-amino-1-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 91647484
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
Tert-butyl 4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 170762063
4-Fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylic acid
CID 174192039
tert-butyl (2R,4S)-4-fluoro-2-methyl-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 176173208
tert-butyl (2S,4S)-4-fluoro-2-methyl-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 176173218
tert-butyl (2S,4R)-4-fluoro-2-methyl-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 176173263
Tert-butyl 4-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 178064838
Tert-butyl 4-fluoro-2-methyl-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 178850770
2-Fluoroethyl 4-(5-amino-1-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 126835075

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-propan-2-yl-1,2,4-triazol-3-yl)piperidine-1-carboxylate?
The IUPAC name of methyl 4-(2-propan-2-yl-1,2,4-triazol-3-yl)piperidine-1-carboxylate (CID 67734797) is methyl 4-(2-propan-2-yl-1,2,4-triazol-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-(2-propan-2-yl-1,2,4-triazol-3-yl)piperidine-1-carboxylate?
The canonical SMILES for methyl 4-(2-propan-2-yl-1,2,4-triazol-3-yl)piperidine-1-carboxylate is COC(=O)N1CCC(c2ncnn2C(C)C)CC1.
What is the InChIKey of methyl 4-(2-propan-2-yl-1,2,4-triazol-3-yl)piperidine-1-carboxylate?
The InChIKey is LNLIFEJJURTADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-9(2)16-11(13-8-14-16)10-4-6-15(7-5-10)12(17)18-3/h8-10H,4-7H2,1-3H3.
What are the key properties of methyl 4-(2-propan-2-yl-1,2,4-triazol-3-yl)piperidine-1-carboxylate?
methyl 4-(2-propan-2-yl-1,2,4-triazol-3-yl)piperidine-1-carboxylate has a molecular weight of 252.32 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-propan-2-yl-1,2,4-triazol-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 67734797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).