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

C9H16N4O2 — CID 130752729

IUPACtert-butyl N-[2-(1,2,4-triazol-1-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCn1cncn1
InChIInChI=1S/C9H16N4O2/c1-9(2,3)15-8(14)11-4-5-13-7-10-6-12-13/h6-7H,4-5H2,1-3H3,(H,11,14)
InChIKeyJLGOQIUHPOMKTQ-UHFFFAOYSA-N
MW212.25 g/mol
LogP0.80
Rot. Bonds3

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

tert-butyl N-[2-(1,2,4-triazol-1-yl)ethyl]carbamate (PubChem CID 130752729) has the molecular formula C9H16N4O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is tert-butyl N-[2-(1,2,4-triazol-1-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(1,2,4-triazol-1-yl)ethyl]carbamate
PubChem CID130752729
Molecular FormulaC9H16N4O2
Molecular Weight212.25 g/mol
Exact Mass212.13
IUPAC Nametert-butyl N-[2-(1,2,4-triazol-1-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCn1cncn1
InChIInChI=1S/C9H16N4O2/c1-9(2,3)15-8(14)11-4-5-13-7-10-6-12-13/h6-7H,4-5H2,1-3H3,(H,11,14)
InChIKeyJLGOQIUHPOMKTQ-UHFFFAOYSA-N
XLogP0.80
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2-[4-(1,2,4-triazol-1-ylmethyl)anilino]ethyl]carbamate
CID 103818434
tert-butyl N-[4-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)anilino]butyl]carbamate
CID 78860163
tert-butyl N-[3-[3-(1,2,4-triazol-1-ylmethyl)anilino]propyl]carbamate
CID 113269167
tert-butyl N-[1-(1,2,4-triazol-1-ylmethyl)cyclopentyl]carbamate
CID 69361618
tert-butyl N-[(1S,2S)-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]cyclohexyl]carbamate
CID 94639619
tert-butyl N-[2-[[N'-methyl-N-(2-pyrazol-1-ylethyl)carbamimidoyl]amino]ethyl]carbamate
CID 111883489
tert-butyl N-[2-(4-carbamoyltriazol-1-yl)ethyl]carbamate
CID 126422556
N-(2-amino-2-methylpropyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 81483875
tert-butyl N-(3-pyrazol-1-ylpropyl)carbamate
CID 69176267
methyl 3-(1,2,4-triazol-1-yl)propanoate;hydrochloride
CID 51051880
tert-butyl N-[3-(tetrazol-1-yl)propyl]carbamate
CID 54407634
1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-4-carboxylic acid
CID 162677574

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(1,2,4-triazol-1-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(1,2,4-triazol-1-yl)ethyl]carbamate (CID 130752729) is tert-butyl N-[2-(1,2,4-triazol-1-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(1,2,4-triazol-1-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(1,2,4-triazol-1-yl)ethyl]carbamate is CC(C)(C)OC(=O)NCCn1cncn1.
What is the InChIKey of tert-butyl N-[2-(1,2,4-triazol-1-yl)ethyl]carbamate?
The InChIKey is JLGOQIUHPOMKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2/c1-9(2,3)15-8(14)11-4-5-13-7-10-6-12-13/h6-7H,4-5H2,1-3H3,(H,11,14).
What are the key properties of tert-butyl N-[2-(1,2,4-triazol-1-yl)ethyl]carbamate?
tert-butyl N-[2-(1,2,4-triazol-1-yl)ethyl]carbamate has a molecular weight of 212.25 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(1,2,4-triazol-1-yl)ethyl]carbamate is sourced from PubChem (CID 130752729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).