tert-butyl N-[2-[5-(2-aminoethyl)-1H-1,2,4-triazol-3-yl]ethyl]carbamate

C11H21N5O2 — CID 66486680

IUPACtert-butyl N-[2-[5-(2-aminoethyl)-1H-1,2,4-triazol-3-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1n[nH]c(CCN)n1
InChIInChI=1S/C11H21N5O2/c1-11(2,3)18-10(17)13-7-5-9-14-8(4-6-12)15-16-9/h4-7,12H2,1-3H3,(H,13,17)(H,14,15,16)
InChIKeyKBBRKJVIRAVFKV-UHFFFAOYSA-N
MW255.32 g/mol
LogP0.37
Rot. Bonds5

About tert-butyl N-[2-[5-(2-aminoethyl)-1H-1,2,4-triazol-3-yl]ethyl]carbamate

tert-butyl N-[2-[5-(2-aminoethyl)-1H-1,2,4-triazol-3-yl]ethyl]carbamate (PubChem CID 66486680) has the molecular formula C11H21N5O2 and a molecular weight of 255.32 g/mol. Its IUPAC name is tert-butyl N-[2-[5-(2-aminoethyl)-1H-1,2,4-triazol-3-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[5-(2-aminoethyl)-1H-1,2,4-triazol-3-yl]ethyl]carbamate
PubChem CID66486680
Molecular FormulaC11H21N5O2
Molecular Weight255.32 g/mol
Exact Mass255.17
IUPAC Nametert-butyl N-[2-[5-(2-aminoethyl)-1H-1,2,4-triazol-3-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1n[nH]c(CCN)n1
InChIInChI=1S/C11H21N5O2/c1-11(2,3)18-10(17)13-7-5-9-14-8(4-6-12)15-16-9/h4-7,12H2,1-3H3,(H,13,17)(H,14,15,16)
InChIKeyKBBRKJVIRAVFKV-UHFFFAOYSA-N
XLogP0.37
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[[3-(3-aminopropyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate
CID 66486695
2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-1,2,4-triazol-3-yl]ethyl formate
CID 174680348
ethyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-1,2,4-triazol-3-yl]acetate
CID 126666038
tert-butyl N-(2-pyrimidin-2-ylethyl)carbamate
CID 96537570
2-[3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 62950744
tert-butyl N-[2-(4,5-dimethyl-1H-imidazol-2-yl)ethyl]carbamate
CID 102970151
tert-butyl N-[2-(4-iodophenyl)ethyl]carbamate;2-(4-iodophenyl)ethanamine
CID 161470300
tert-butyl N-[2-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]carbamate
CID 70853467
ethyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2H-triazole-4-carboxylate
CID 101484978
tert-butyl N-[2-(3,5-dichloro-2-pyridinyl)ethyl]carbamate;2-(3,5-dichloro-2-pyridinyl)ethanamine
CID 67427976
tert-butyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate
CID 159460097
tert-butyl N-[2-(2-aminoethylamino)-2-oxoethoxy]carbamate
CID 87181188

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[5-(2-aminoethyl)-1H-1,2,4-triazol-3-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[5-(2-aminoethyl)-1H-1,2,4-triazol-3-yl]ethyl]carbamate (CID 66486680) is tert-butyl N-[2-[5-(2-aminoethyl)-1H-1,2,4-triazol-3-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[5-(2-aminoethyl)-1H-1,2,4-triazol-3-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[5-(2-aminoethyl)-1H-1,2,4-triazol-3-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1n[nH]c(CCN)n1.
What is the InChIKey of tert-butyl N-[2-[5-(2-aminoethyl)-1H-1,2,4-triazol-3-yl]ethyl]carbamate?
The InChIKey is KBBRKJVIRAVFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N5O2/c1-11(2,3)18-10(17)13-7-5-9-14-8(4-6-12)15-16-9/h4-7,12H2,1-3H3,(H,13,17)(H,14,15,16).
What are the key properties of tert-butyl N-[2-[5-(2-aminoethyl)-1H-1,2,4-triazol-3-yl]ethyl]carbamate?
tert-butyl N-[2-[5-(2-aminoethyl)-1H-1,2,4-triazol-3-yl]ethyl]carbamate has a molecular weight of 255.32 g/mol, XLogP of 0.37, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[5-(2-aminoethyl)-1H-1,2,4-triazol-3-yl]ethyl]carbamate is sourced from PubChem (CID 66486680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).