2,2,2-trifluoroethyl N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]carbamate

C12H11F3N4O2 — CID 62494813

IUPAC2,2,2-trifluoroethyl N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]carbamate
SMILESCn1cnnc1-c1ccc(NC(=O)OCC(F)(F)F)cc1
InChIInChI=1S/C12H11F3N4O2/c1-19-7-16-18-10(19)8-2-4-9(5-3-8)17-11(20)21-6-12(13,14)15/h2-5,7H,6H2,1H3,(H,17,20)
InChIKeyPIIRYAPFXSMQSC-UHFFFAOYSA-N
MW300.24 g/mol
LogP2.59
Rot. Bonds3

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

2,2,2-trifluoroethyl N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]carbamate (PubChem CID 62494813) has the molecular formula C12H11F3N4O2 and a molecular weight of 300.24 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]carbamate
PubChem CID62494813
Molecular FormulaC12H11F3N4O2
Molecular Weight300.24 g/mol
Exact Mass300.08
IUPAC Name2,2,2-trifluoroethyl N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]carbamate
SMILESCn1cnnc1-c1ccc(NC(=O)OCC(F)(F)F)cc1
InChIInChI=1S/C12H11F3N4O2/c1-19-7-16-18-10(19)8-2-4-9(5-3-8)17-11(20)21-6-12(13,14)15/h2-5,7H,6H2,1H3,(H,17,20)
InChIKeyPIIRYAPFXSMQSC-UHFFFAOYSA-N
XLogP2.59
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]carbamate (CID 62494813) is 2,2,2-trifluoroethyl N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]carbamate is Cn1cnnc1-c1ccc(NC(=O)OCC(F)(F)F)cc1.
What is the InChIKey of 2,2,2-trifluoroethyl N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]carbamate?
The InChIKey is PIIRYAPFXSMQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4O2/c1-19-7-16-18-10(19)8-2-4-9(5-3-8)17-11(20)21-6-12(13,14)15/h2-5,7H,6H2,1H3,(H,17,20).
What are the key properties of 2,2,2-trifluoroethyl N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]carbamate?
2,2,2-trifluoroethyl N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]carbamate has a molecular weight of 300.24 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]carbamate is sourced from PubChem (CID 62494813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).