[2,2,2-trichloro-1-(1,2,4-triazol-1-yl)ethyl] N-tert-butylcarbamate

C9H13Cl3N4O2 — CID 21455355

IUPAC[2,2,2-trichloro-1-(1,2,4-triazol-1-yl)ethyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC(n1cncn1)C(Cl)(Cl)Cl
InChIInChI=1S/C9H13Cl3N4O2/c1-8(2,3)15-7(17)18-6(9(10,11)12)16-5-13-4-14-16/h4-6H,1-3H3,(H,15,17)
InChIKeyLIULSSFFNIXEIB-UHFFFAOYSA-N
MW315.59 g/mol
LogP2.67
Rot. Bonds2

About [2,2,2-trichloro-1-(1,2,4-triazol-1-yl)ethyl] N-tert-butylcarbamate

[2,2,2-trichloro-1-(1,2,4-triazol-1-yl)ethyl] N-tert-butylcarbamate (PubChem CID 21455355) has the molecular formula C9H13Cl3N4O2 and a molecular weight of 315.59 g/mol. Its IUPAC name is [2,2,2-trichloro-1-(1,2,4-triazol-1-yl)ethyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[2,2,2-trichloro-1-(1,2,4-triazol-1-yl)ethyl] N-tert-butylcarbamate
PubChem CID21455355
Molecular FormulaC9H13Cl3N4O2
Molecular Weight315.59 g/mol
Exact Mass314.01
IUPAC Name[2,2,2-trichloro-1-(1,2,4-triazol-1-yl)ethyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC(n1cncn1)C(Cl)(Cl)Cl
InChIInChI=1S/C9H13Cl3N4O2/c1-8(2,3)15-7(17)18-6(9(10,11)12)16-5-13-4-14-16/h4-6H,1-3H3,(H,15,17)
InChIKeyLIULSSFFNIXEIB-UHFFFAOYSA-N
XLogP2.67
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.59
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,2,2-trichloro-1-(1,2,4-triazol-1-yl)ethyl] N-tert-butylcarbamate?
The IUPAC name of [2,2,2-trichloro-1-(1,2,4-triazol-1-yl)ethyl] N-tert-butylcarbamate (CID 21455355) is [2,2,2-trichloro-1-(1,2,4-triazol-1-yl)ethyl] N-tert-butylcarbamate.
What is the SMILES notation for [2,2,2-trichloro-1-(1,2,4-triazol-1-yl)ethyl] N-tert-butylcarbamate?
The canonical SMILES for [2,2,2-trichloro-1-(1,2,4-triazol-1-yl)ethyl] N-tert-butylcarbamate is CC(C)(C)NC(=O)OC(n1cncn1)C(Cl)(Cl)Cl.
What is the InChIKey of [2,2,2-trichloro-1-(1,2,4-triazol-1-yl)ethyl] N-tert-butylcarbamate?
The InChIKey is LIULSSFFNIXEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13Cl3N4O2/c1-8(2,3)15-7(17)18-6(9(10,11)12)16-5-13-4-14-16/h4-6H,1-3H3,(H,15,17).
What are the key properties of [2,2,2-trichloro-1-(1,2,4-triazol-1-yl)ethyl] N-tert-butylcarbamate?
[2,2,2-trichloro-1-(1,2,4-triazol-1-yl)ethyl] N-tert-butylcarbamate has a molecular weight of 315.59 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,2-trichloro-1-(1,2,4-triazol-1-yl)ethyl] N-tert-butylcarbamate is sourced from PubChem (CID 21455355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).