[3-[1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl] carbamate

C13H13F3N4O2 — CID 175234224

IUPAC[3-[1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl] carbamate
SMILESCn1cnnc1C(F)(F)C(C)(F)c1cccc(OC(N)=O)c1
InChIInChI=1S/C13H13F3N4O2/c1-12(14,13(15,16)10-19-18-7-20(10)2)8-4-3-5-9(6-8)22-11(17)21/h3-7H,1-2H3,(H2,17,21)
InChIKeyZPRIETBBKUTQSX-UHFFFAOYSA-N
MW314.27 g/mol
LogP2.25
Rot. Bonds4

About [3-[1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl] carbamate

[3-[1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl] carbamate (PubChem CID 175234224) has the molecular formula C13H13F3N4O2 and a molecular weight of 314.27 g/mol. Its IUPAC name is [3-[1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl] carbamate.

Molecular Properties

Compound Name[3-[1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl] carbamate
PubChem CID175234224
Molecular FormulaC13H13F3N4O2
Molecular Weight314.27 g/mol
Exact Mass314.10
IUPAC Name[3-[1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl] carbamate
SMILESCn1cnnc1C(F)(F)C(C)(F)c1cccc(OC(N)=O)c1
InChIInChI=1S/C13H13F3N4O2/c1-12(14,13(15,16)10-19-18-7-20(10)2)8-4-3-5-9(6-8)22-11(17)21/h3-7H,1-2H3,(H2,17,21)
InChIKeyZPRIETBBKUTQSX-UHFFFAOYSA-N
XLogP2.25
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl] carbamate?
The IUPAC name of [3-[1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl] carbamate (CID 175234224) is [3-[1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl] carbamate.
What is the SMILES notation for [3-[1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl] carbamate?
The canonical SMILES for [3-[1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl] carbamate is Cn1cnnc1C(F)(F)C(C)(F)c1cccc(OC(N)=O)c1.
What is the InChIKey of [3-[1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl] carbamate?
The InChIKey is ZPRIETBBKUTQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O2/c1-12(14,13(15,16)10-19-18-7-20(10)2)8-4-3-5-9(6-8)22-11(17)21/h3-7H,1-2H3,(H2,17,21).
What are the key properties of [3-[1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl] carbamate?
[3-[1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl] carbamate has a molecular weight of 314.27 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl] carbamate is sourced from PubChem (CID 175234224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).