tert-butyl N-[1-amino-1-oxo-3-(triazol-1-yl)propan-2-yl]carbamate;ethane

C12H23N5O3 — CID 170631702

IUPACtert-butyl N-[1-amino-1-oxo-3-(triazol-1-yl)propan-2-yl]carbamate;ethane
SMILESCC.CC(C)(C)OC(=O)NC(Cn1ccnn1)C(N)=O
InChIInChI=1S/C10H17N5O3.C2H6/c1-10(2,3)18-9(17)13-7(8(11)16)6-15-5-4-12-14-15;1-2/h4-5,7H,6H2,1-3H3,(H2,11,16)(H,13,17);1-2H3
InChIKeyLAURTSZVLLIPFH-UHFFFAOYSA-N
MW285.35 g/mol
LogP0.68
Rot. Bonds4

About tert-butyl N-[1-amino-1-oxo-3-(triazol-1-yl)propan-2-yl]carbamate;ethane

tert-butyl N-[1-amino-1-oxo-3-(triazol-1-yl)propan-2-yl]carbamate;ethane (PubChem CID 170631702) has the molecular formula C12H23N5O3 and a molecular weight of 285.35 g/mol. Its IUPAC name is tert-butyl N-[1-amino-1-oxo-3-(triazol-1-yl)propan-2-yl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[1-amino-1-oxo-3-(triazol-1-yl)propan-2-yl]carbamate;ethane
PubChem CID170631702
Molecular FormulaC12H23N5O3
Molecular Weight285.35 g/mol
Exact Mass285.18
IUPAC Nametert-butyl N-[1-amino-1-oxo-3-(triazol-1-yl)propan-2-yl]carbamate;ethane
SMILESCC.CC(C)(C)OC(=O)NC(Cn1ccnn1)C(N)=O
InChIInChI=1S/C10H17N5O3.C2H6/c1-10(2,3)18-9(17)13-7(8(11)16)6-15-5-4-12-14-15;1-2/h4-5,7H,6H2,1-3H3,(H2,11,16)(H,13,17);1-2H3
InChIKeyLAURTSZVLLIPFH-UHFFFAOYSA-N
XLogP0.68
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-amino-1-oxo-3-(triazol-1-yl)propan-2-yl]carbamate;ethane?
The IUPAC name of tert-butyl N-[1-amino-1-oxo-3-(triazol-1-yl)propan-2-yl]carbamate;ethane (CID 170631702) is tert-butyl N-[1-amino-1-oxo-3-(triazol-1-yl)propan-2-yl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[1-amino-1-oxo-3-(triazol-1-yl)propan-2-yl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[1-amino-1-oxo-3-(triazol-1-yl)propan-2-yl]carbamate;ethane is CC.CC(C)(C)OC(=O)NC(Cn1ccnn1)C(N)=O.
What is the InChIKey of tert-butyl N-[1-amino-1-oxo-3-(triazol-1-yl)propan-2-yl]carbamate;ethane?
The InChIKey is LAURTSZVLLIPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O3.C2H6/c1-10(2,3)18-9(17)13-7(8(11)16)6-15-5-4-12-14-15;1-2/h4-5,7H,6H2,1-3H3,(H2,11,16)(H,13,17);1-2H3.
What are the key properties of tert-butyl N-[1-amino-1-oxo-3-(triazol-1-yl)propan-2-yl]carbamate;ethane?
tert-butyl N-[1-amino-1-oxo-3-(triazol-1-yl)propan-2-yl]carbamate;ethane has a molecular weight of 285.35 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-amino-1-oxo-3-(triazol-1-yl)propan-2-yl]carbamate;ethane is sourced from PubChem (CID 170631702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).