2,2,2-trifluoroethyl N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)carbamate

C7H9F3N4O2 — CID 64517155

IUPAC2,2,2-trifluoroethyl N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)carbamate
SMILESCN(Cc1ncn[nH]1)C(=O)OCC(F)(F)F
InChIInChI=1S/C7H9F3N4O2/c1-14(2-5-11-4-12-13-5)6(15)16-3-7(8,9)10/h4H,2-3H2,1H3,(H,11,12,13)
InChIKeyUAPMCBARBMHCJA-UHFFFAOYSA-N
MW238.17 g/mol
LogP0.94
Rot. Bonds3

About 2,2,2-trifluoroethyl N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)carbamate

2,2,2-trifluoroethyl N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)carbamate (PubChem CID 64517155) has the molecular formula C7H9F3N4O2 and a molecular weight of 238.17 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)carbamate
PubChem CID64517155
Molecular FormulaC7H9F3N4O2
Molecular Weight238.17 g/mol
Exact Mass238.07
IUPAC Name2,2,2-trifluoroethyl N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)carbamate
SMILESCN(Cc1ncn[nH]1)C(=O)OCC(F)(F)F
InChIInChI=1S/C7H9F3N4O2/c1-14(2-5-11-4-12-13-5)6(15)16-3-7(8,9)10/h4H,2-3H2,1H3,(H,11,12,13)
InChIKeyUAPMCBARBMHCJA-UHFFFAOYSA-N
XLogP0.94
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.17
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)carbamate (CID 64517155) is 2,2,2-trifluoroethyl N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)carbamate is CN(Cc1ncn[nH]1)C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)carbamate?
The InChIKey is UAPMCBARBMHCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N4O2/c1-14(2-5-11-4-12-13-5)6(15)16-3-7(8,9)10/h4H,2-3H2,1H3,(H,11,12,13).
What are the key properties of 2,2,2-trifluoroethyl N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)carbamate?
2,2,2-trifluoroethyl N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)carbamate has a molecular weight of 238.17 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)carbamate is sourced from PubChem (CID 64517155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).