[2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]carbamoyl]phenyl] N-methyl-N-[2-(methylamino)ethyl]carbamate

C15H17F3N6O3 — CID 59581608

IUPAC[2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]carbamoyl]phenyl] N-methyl-N-[2-(methylamino)ethyl]carbamate
SMILESCNCCN(C)C(=O)Oc1ccccc1C(=O)Nc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C15H17F3N6O3/c1-19-7-8-24(2)14(26)27-10-6-4-3-5-9(10)11(25)20-13-21-12(22-23-13)15(16,17)18/h3-6,19H,7-8H2,1-2H3,(H2,20,21,22,23,25)
InChIKeyAXYOLYDGYUVAFV-UHFFFAOYSA-N
MW386.33 g/mol
LogP1.73
Rot. Bonds6

About [2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]carbamoyl]phenyl] N-methyl-N-[2-(methylamino)ethyl]carbamate

[2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]carbamoyl]phenyl] N-methyl-N-[2-(methylamino)ethyl]carbamate (PubChem CID 59581608) has the molecular formula C15H17F3N6O3 and a molecular weight of 386.33 g/mol. Its IUPAC name is [2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]carbamoyl]phenyl] N-methyl-N-[2-(methylamino)ethyl]carbamate.

Molecular Properties

Compound Name[2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]carbamoyl]phenyl] N-methyl-N-[2-(methylamino)ethyl]carbamate
PubChem CID59581608
Molecular FormulaC15H17F3N6O3
Molecular Weight386.33 g/mol
Exact Mass386.13
IUPAC Name[2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]carbamoyl]phenyl] N-methyl-N-[2-(methylamino)ethyl]carbamate
SMILESCNCCN(C)C(=O)Oc1ccccc1C(=O)Nc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C15H17F3N6O3/c1-19-7-8-24(2)14(26)27-10-6-4-3-5-9(10)11(25)20-13-21-12(22-23-13)15(16,17)18/h3-6,19H,7-8H2,1-2H3,(H2,20,21,22,23,25)
InChIKeyAXYOLYDGYUVAFV-UHFFFAOYSA-N
XLogP1.73
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.33
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]carbamoyl]phenyl] N-methyl-N-[2-(methylamino)ethyl]carbamate?
The IUPAC name of [2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]carbamoyl]phenyl] N-methyl-N-[2-(methylamino)ethyl]carbamate (CID 59581608) is [2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]carbamoyl]phenyl] N-methyl-N-[2-(methylamino)ethyl]carbamate.
What is the SMILES notation for [2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]carbamoyl]phenyl] N-methyl-N-[2-(methylamino)ethyl]carbamate?
The canonical SMILES for [2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]carbamoyl]phenyl] N-methyl-N-[2-(methylamino)ethyl]carbamate is CNCCN(C)C(=O)Oc1ccccc1C(=O)Nc1n[nH]c(C(F)(F)F)n1.
What is the InChIKey of [2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]carbamoyl]phenyl] N-methyl-N-[2-(methylamino)ethyl]carbamate?
The InChIKey is AXYOLYDGYUVAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N6O3/c1-19-7-8-24(2)14(26)27-10-6-4-3-5-9(10)11(25)20-13-21-12(22-23-13)15(16,17)18/h3-6,19H,7-8H2,1-2H3,(H2,20,21,22,23,25).
What are the key properties of [2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]carbamoyl]phenyl] N-methyl-N-[2-(methylamino)ethyl]carbamate?
[2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]carbamoyl]phenyl] N-methyl-N-[2-(methylamino)ethyl]carbamate has a molecular weight of 386.33 g/mol, XLogP of 1.73, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]carbamoyl]phenyl] N-methyl-N-[2-(methylamino)ethyl]carbamate is sourced from PubChem (CID 59581608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).