tert-butyl 4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboxylate

C16H27N5O2 — CID 75526866

IUPACtert-butyl 4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2nnc3n2CCCC3)CC1
InChIInChI=1S/C16H27N5O2/c1-16(2,3)23-15(22)20-10-8-19(9-11-20)12-14-18-17-13-6-4-5-7-21(13)14/h4-12H2,1-3H3
InChIKeyKCFDPKWMEJSDAX-UHFFFAOYSA-N
MW321.43 g/mol
LogP1.67
Rot. Bonds2

About tert-butyl 4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboxylate

tert-butyl 4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboxylate (PubChem CID 75526866) has the molecular formula C16H27N5O2 and a molecular weight of 321.43 g/mol. Its IUPAC name is tert-butyl 4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboxylate
PubChem CID75526866
Molecular FormulaC16H27N5O2
Molecular Weight321.43 g/mol
Exact Mass321.22
IUPAC Nametert-butyl 4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2nnc3n2CCCC3)CC1
InChIInChI=1S/C16H27N5O2/c1-16(2,3)23-15(22)20-10-8-19(9-11-20)12-14-18-17-13-6-4-5-7-21(13)14/h4-12H2,1-3H3
InChIKeyKCFDPKWMEJSDAX-UHFFFAOYSA-N
XLogP1.67
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboxylate with MolForge

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Related Compounds

1-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidin-4-yl]ethanone
CID 107077895
tert-butyl 4-[(2-iodocyclohexen-1-yl)methyl]piperazine-1-carboxylate
CID 70649261
tert-butyl N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylcarbamate
CID 63787812
naphthalen-1-yl-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone
CID 46449540
tert-butyl 4-(2H-tetrazol-5-ylmethyl)piperazine-1-carboxylate
CID 67972343
tert-butyl 4-[(5-aminocyclohexa-1,3-dien-1-yl)methyl]piperazine-1-carboxylate
CID 175829305
1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidin-4-amine
CID 107076242
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate
CID 103616556
tert-butyl 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]piperazine-1-carboxylate
CID 114518367
tert-butyl 4-ethylpiperazine-1-carboxylate
CID 21224793
tert-butyl 3-[(4-fluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 118988155

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboxylate (CID 75526866) is tert-butyl 4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2nnc3n2CCCC3)CC1.
What is the InChIKey of tert-butyl 4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboxylate?
The InChIKey is KCFDPKWMEJSDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O2/c1-16(2,3)23-15(22)20-10-8-19(9-11-20)12-14-18-17-13-6-4-5-7-21(13)14/h4-12H2,1-3H3.
What are the key properties of tert-butyl 4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboxylate?
tert-butyl 4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboxylate has a molecular weight of 321.43 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboxylate is sourced from PubChem (CID 75526866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).