2,2,2-trifluoroethyl N-(3-methoxy-1H-1,2,4-triazol-5-yl)carbamate

C6H7F3N4O3 — CID 83095870

IUPAC2,2,2-trifluoroethyl N-(3-methoxy-1H-1,2,4-triazol-5-yl)carbamate
SMILESCOc1n[nH]c(NC(=O)OCC(F)(F)F)n1
InChIInChI=1S/C6H7F3N4O3/c1-15-4-10-3(12-13-4)11-5(14)16-2-6(7,8)9/h2H2,1H3,(H2,10,11,12,13,14)
InChIKeyOBJJKKOGFJLJKD-UHFFFAOYSA-N
MW240.14 g/mol
LogP0.92
Rot. Bonds3

About 2,2,2-trifluoroethyl N-(3-methoxy-1H-1,2,4-triazol-5-yl)carbamate

2,2,2-trifluoroethyl N-(3-methoxy-1H-1,2,4-triazol-5-yl)carbamate (PubChem CID 83095870) has the molecular formula C6H7F3N4O3 and a molecular weight of 240.14 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-(3-methoxy-1H-1,2,4-triazol-5-yl)carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-(3-methoxy-1H-1,2,4-triazol-5-yl)carbamate
PubChem CID83095870
Molecular FormulaC6H7F3N4O3
Molecular Weight240.14 g/mol
Exact Mass240.05
IUPAC Name2,2,2-trifluoroethyl N-(3-methoxy-1H-1,2,4-triazol-5-yl)carbamate
SMILESCOc1n[nH]c(NC(=O)OCC(F)(F)F)n1
InChIInChI=1S/C6H7F3N4O3/c1-15-4-10-3(12-13-4)11-5(14)16-2-6(7,8)9/h2H2,1H3,(H2,10,11,12,13,14)
InChIKeyOBJJKKOGFJLJKD-UHFFFAOYSA-N
XLogP0.92
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.14
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-(3-methoxy-1H-1,2,4-triazol-5-yl)carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-(3-methoxy-1H-1,2,4-triazol-5-yl)carbamate (CID 83095870) is 2,2,2-trifluoroethyl N-(3-methoxy-1H-1,2,4-triazol-5-yl)carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-(3-methoxy-1H-1,2,4-triazol-5-yl)carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-(3-methoxy-1H-1,2,4-triazol-5-yl)carbamate is COc1n[nH]c(NC(=O)OCC(F)(F)F)n1.
What is the InChIKey of 2,2,2-trifluoroethyl N-(3-methoxy-1H-1,2,4-triazol-5-yl)carbamate?
The InChIKey is OBJJKKOGFJLJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3N4O3/c1-15-4-10-3(12-13-4)11-5(14)16-2-6(7,8)9/h2H2,1H3,(H2,10,11,12,13,14).
What are the key properties of 2,2,2-trifluoroethyl N-(3-methoxy-1H-1,2,4-triazol-5-yl)carbamate?
2,2,2-trifluoroethyl N-(3-methoxy-1H-1,2,4-triazol-5-yl)carbamate has a molecular weight of 240.14 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-(3-methoxy-1H-1,2,4-triazol-5-yl)carbamate is sourced from PubChem (CID 83095870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).