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

C11H21N5O2 — CID 66486695

IUPACtert-butyl N-[[3-(3-aminopropyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1nc(CCCN)n[nH]1
InChIInChI=1S/C11H21N5O2/c1-11(2,3)18-10(17)13-7-9-14-8(15-16-9)5-4-6-12/h4-7,12H2,1-3H3,(H,13,17)(H,14,15,16)
InChIKeyLIYGMQWVYSHZDC-UHFFFAOYSA-N
MW255.32 g/mol
LogP0.72
Rot. Bonds5

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

tert-butyl N-[[3-(3-aminopropyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate (PubChem CID 66486695) has the molecular formula C11H21N5O2 and a molecular weight of 255.32 g/mol. Its IUPAC name is tert-butyl N-[[3-(3-aminopropyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-(3-aminopropyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate
PubChem CID66486695
Molecular FormulaC11H21N5O2
Molecular Weight255.32 g/mol
Exact Mass255.17
IUPAC Nametert-butyl N-[[3-(3-aminopropyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1nc(CCCN)n[nH]1
InChIInChI=1S/C11H21N5O2/c1-11(2,3)18-10(17)13-7-9-14-8(15-16-9)5-4-6-12/h4-7,12H2,1-3H3,(H,13,17)(H,14,15,16)
InChIKeyLIYGMQWVYSHZDC-UHFFFAOYSA-N
XLogP0.72
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 ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2-[5-(2-aminoethyl)-1H-1,2,4-triazol-3-yl]ethyl]carbamate
CID 66486680
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-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]carbamate
CID 71124077
tert-butyl N-[[3-(4-acetamidophenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate
CID 71873191
tert-butyl N-[(2-methyltetrazol-5-yl)methyl]carbamate
CID 45092164
tert-butyl N-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]carbamate
CID 139026733
tert-butyl N-[(2-aminoethylamino)methyl]carbamate
CID 170030361
tert-butyl N-[[3-(3-aminopropyl)imidazol-4-yl]methyl]carbamate
CID 114704399
tert-butyl N-[(4-bromo-3-carbamoyl-1H-pyrazol-5-yl)methyl]carbamate
CID 154980251
3-aminopropyl-[3-[dimethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azaniumyl]propyl]-dimethylazanium
CID 57143385
tert-butyl N-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]carbamate
CID 9079211

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-(3-aminopropyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-(3-aminopropyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate (CID 66486695) is tert-butyl N-[[3-(3-aminopropyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-(3-aminopropyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-(3-aminopropyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1nc(CCCN)n[nH]1.
What is the InChIKey of tert-butyl N-[[3-(3-aminopropyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate?
The InChIKey is LIYGMQWVYSHZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N5O2/c1-11(2,3)18-10(17)13-7-9-14-8(15-16-9)5-4-6-12/h4-7,12H2,1-3H3,(H,13,17)(H,14,15,16).
What are the key properties of tert-butyl N-[[3-(3-aminopropyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate?
tert-butyl N-[[3-(3-aminopropyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate has a molecular weight of 255.32 g/mol, XLogP of 0.72, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-(3-aminopropyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate is sourced from PubChem (CID 66486695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).