tert-butyl N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylcarbamate

C12H20N4O2 — CID 63787812

IUPACtert-butyl N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylcarbamate
SMILESCN(Cc1nnc2n1CCC2)C(=O)OC(C)(C)C
InChIInChI=1S/C12H20N4O2/c1-12(2,3)18-11(17)15(4)8-10-14-13-9-6-5-7-16(9)10/h5-8H2,1-4H3
InChIKeyCJRZXCUCNQLSCR-UHFFFAOYSA-N
MW252.32 g/mol
LogP1.59
Rot. Bonds2

About tert-butyl N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylcarbamate

tert-butyl N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylcarbamate (PubChem CID 63787812) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is tert-butyl N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylcarbamate
PubChem CID63787812
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Nametert-butyl N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylcarbamate
SMILESCN(Cc1nnc2n1CCC2)C(=O)OC(C)(C)C
InChIInChI=1S/C12H20N4O2/c1-12(2,3)18-11(17)15(4)8-10-14-13-9-6-5-7-16(9)10/h5-8H2,1-4H3
InChIKeyCJRZXCUCNQLSCR-UHFFFAOYSA-N
XLogP1.59
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 ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-hydroxy-N-methylpentanamide
CID 79204891
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-2-(2,4,6-trimethylphenoxy)acetamide
CID 53498847
2-(aminomethyl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylpentanamide
CID 65227100
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N,3-dimethylthiophene-2-carboxamide
CID 47031265
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-3-piperidin-4-ylpropanamide
CID 62211102
5-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylpyrazine-2-carboxamide
CID 107371932
(2S)-2-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-4-methylsulfanylbutanamide
CID 61163219
tert-butyl 4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboxylate
CID 75526866
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 71995254
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-2-thiophen-2-ylacetamide
CID 51079876
3-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-1H-pyrazole-5-carboxamide
CID 64525034
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-3-[(2S)-oxolan-2-yl]propanamide
CID 95125519

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylcarbamate?
The IUPAC name of tert-butyl N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylcarbamate (CID 63787812) is tert-butyl N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylcarbamate?
The canonical SMILES for tert-butyl N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylcarbamate is CN(Cc1nnc2n1CCC2)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylcarbamate?
The InChIKey is CJRZXCUCNQLSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-12(2,3)18-11(17)15(4)8-10-14-13-9-6-5-7-16(9)10/h5-8H2,1-4H3.
What are the key properties of tert-butyl N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylcarbamate?
tert-butyl N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylcarbamate has a molecular weight of 252.32 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylcarbamate is sourced from PubChem (CID 63787812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).