methyl N-[6-(1,2,4-triazol-1-yl)-2-(trifluoromethoxy)-3-pyridinyl]carbamate

C10H8F3N5O3 — CID 121278847

IUPACmethyl N-[6-(1,2,4-triazol-1-yl)-2-(trifluoromethoxy)-3-pyridinyl]carbamate
SMILESCOC(=O)Nc1ccc(-n2cncn2)nc1OC(F)(F)F
InChIInChI=1S/C10H8F3N5O3/c1-20-9(19)16-6-2-3-7(18-5-14-4-15-18)17-8(6)21-10(11,12)13/h2-5H,1H3,(H,16,19)
InChIKeyPCSSSPMXLFGJOU-UHFFFAOYSA-N
MW303.20 g/mol
LogP1.74
Rot. Bonds3

About methyl N-[6-(1,2,4-triazol-1-yl)-2-(trifluoromethoxy)-3-pyridinyl]carbamate

methyl N-[6-(1,2,4-triazol-1-yl)-2-(trifluoromethoxy)-3-pyridinyl]carbamate (PubChem CID 121278847) has the molecular formula C10H8F3N5O3 and a molecular weight of 303.20 g/mol. Its IUPAC name is methyl N-[6-(1,2,4-triazol-1-yl)-2-(trifluoromethoxy)-3-pyridinyl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-(1,2,4-triazol-1-yl)-2-(trifluoromethoxy)-3-pyridinyl]carbamate
PubChem CID121278847
Molecular FormulaC10H8F3N5O3
Molecular Weight303.20 g/mol
Exact Mass303.06
IUPAC Namemethyl N-[6-(1,2,4-triazol-1-yl)-2-(trifluoromethoxy)-3-pyridinyl]carbamate
SMILESCOC(=O)Nc1ccc(-n2cncn2)nc1OC(F)(F)F
InChIInChI=1S/C10H8F3N5O3/c1-20-9(19)16-6-2-3-7(18-5-14-4-15-18)17-8(6)21-10(11,12)13/h2-5H,1H3,(H,16,19)
InChIKeyPCSSSPMXLFGJOU-UHFFFAOYSA-N
XLogP1.74
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.20
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl N-[6-(1,2,4-triazol-1-yl)-2-(trifluoromethoxy)-3-pyridinyl]carbamate?
The IUPAC name of methyl N-[6-(1,2,4-triazol-1-yl)-2-(trifluoromethoxy)-3-pyridinyl]carbamate (CID 121278847) is methyl N-[6-(1,2,4-triazol-1-yl)-2-(trifluoromethoxy)-3-pyridinyl]carbamate.
What is the SMILES notation for methyl N-[6-(1,2,4-triazol-1-yl)-2-(trifluoromethoxy)-3-pyridinyl]carbamate?
The canonical SMILES for methyl N-[6-(1,2,4-triazol-1-yl)-2-(trifluoromethoxy)-3-pyridinyl]carbamate is COC(=O)Nc1ccc(-n2cncn2)nc1OC(F)(F)F.
What is the InChIKey of methyl N-[6-(1,2,4-triazol-1-yl)-2-(trifluoromethoxy)-3-pyridinyl]carbamate?
The InChIKey is PCSSSPMXLFGJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N5O3/c1-20-9(19)16-6-2-3-7(18-5-14-4-15-18)17-8(6)21-10(11,12)13/h2-5H,1H3,(H,16,19).
What are the key properties of methyl N-[6-(1,2,4-triazol-1-yl)-2-(trifluoromethoxy)-3-pyridinyl]carbamate?
methyl N-[6-(1,2,4-triazol-1-yl)-2-(trifluoromethoxy)-3-pyridinyl]carbamate has a molecular weight of 303.20 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-(1,2,4-triazol-1-yl)-2-(trifluoromethoxy)-3-pyridinyl]carbamate is sourced from PubChem (CID 121278847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).