tert-butyl (NE)-N-[amino(1,2,4-triazol-1-yl)methylidene]carbamate

C8H13N5O2 — CID 82018797

IUPACtert-butyl (NE)-N-[amino(1,2,4-triazol-1-yl)methylidene]carbamate
SMILESCC(C)(C)OC(=O)/N=C(\N)n1cncn1
InChIInChI=1S/C8H13N5O2/c1-8(2,3)15-7(14)12-6(9)13-5-10-4-11-13/h4-5H,1-3H3,(H2,9,12,14)
InChIKeySKSIGJGFRUKGOA-UHFFFAOYSA-N
MW211.23 g/mol
LogP0.38
Rot. Bonds

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

tert-butyl (NE)-N-[amino(1,2,4-triazol-1-yl)methylidene]carbamate (PubChem CID 82018797) has the molecular formula C8H13N5O2 and a molecular weight of 211.23 g/mol. Its IUPAC name is tert-butyl (NE)-N-[amino(1,2,4-triazol-1-yl)methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl (NE)-N-[amino(1,2,4-triazol-1-yl)methylidene]carbamate
PubChem CID82018797
Molecular FormulaC8H13N5O2
Molecular Weight211.23 g/mol
Exact Mass211.11
IUPAC Nametert-butyl (NE)-N-[amino(1,2,4-triazol-1-yl)methylidene]carbamate
SMILESCC(C)(C)OC(=O)/N=C(\N)n1cncn1
InChIInChI=1S/C8H13N5O2/c1-8(2,3)15-7(14)12-6(9)13-5-10-4-11-13/h4-5H,1-3H3,(H2,9,12,14)
InChIKeySKSIGJGFRUKGOA-UHFFFAOYSA-N
XLogP0.38
TPSA95.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.23
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (NE)-N-[amino(1,2,4-triazol-1-yl)methylidene]carbamate?
The IUPAC name of tert-butyl (NE)-N-[amino(1,2,4-triazol-1-yl)methylidene]carbamate (CID 82018797) is tert-butyl (NE)-N-[amino(1,2,4-triazol-1-yl)methylidene]carbamate.
What is the SMILES notation for tert-butyl (NE)-N-[amino(1,2,4-triazol-1-yl)methylidene]carbamate?
The canonical SMILES for tert-butyl (NE)-N-[amino(1,2,4-triazol-1-yl)methylidene]carbamate is CC(C)(C)OC(=O)/N=C(\N)n1cncn1.
What is the InChIKey of tert-butyl (NE)-N-[amino(1,2,4-triazol-1-yl)methylidene]carbamate?
The InChIKey is SKSIGJGFRUKGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5O2/c1-8(2,3)15-7(14)12-6(9)13-5-10-4-11-13/h4-5H,1-3H3,(H2,9,12,14).
What are the key properties of tert-butyl (NE)-N-[amino(1,2,4-triazol-1-yl)methylidene]carbamate?
tert-butyl (NE)-N-[amino(1,2,4-triazol-1-yl)methylidene]carbamate has a molecular weight of 211.23 g/mol, XLogP of 0.38, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (NE)-N-[amino(1,2,4-triazol-1-yl)methylidene]carbamate is sourced from PubChem (CID 82018797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).