3-methyl-4-[6-[4-methyl-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]-1H-1,2,4-triazol-5-one

C16H13F3N4O3 — CID 90023954

IUPAC3-methyl-4-[6-[4-methyl-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]-1H-1,2,4-triazol-5-one
SMILESCc1ccc(Oc2ccc(-n3c(C)n[nH]c3=O)cn2)cc1OC(F)(F)F
InChIInChI=1S/C16H13F3N4O3/c1-9-3-5-12(7-13(9)26-16(17,18)19)25-14-6-4-11(8-20-14)23-10(2)21-22-15(23)24/h3-8H,1-2H3,(H,22,24)
InChIKeyKSWCRXAOXLLWTG-UHFFFAOYSA-N
MW366.30 g/mol
LogP3.26
Rot. Bonds4

About 3-methyl-4-[6-[4-methyl-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]-1H-1,2,4-triazol-5-one

3-methyl-4-[6-[4-methyl-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]-1H-1,2,4-triazol-5-one (PubChem CID 90023954) has the molecular formula C16H13F3N4O3 and a molecular weight of 366.30 g/mol. Its IUPAC name is 3-methyl-4-[6-[4-methyl-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-methyl-4-[6-[4-methyl-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]-1H-1,2,4-triazol-5-one
PubChem CID90023954
Molecular FormulaC16H13F3N4O3
Molecular Weight366.30 g/mol
Exact Mass366.09
IUPAC Name3-methyl-4-[6-[4-methyl-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]-1H-1,2,4-triazol-5-one
SMILESCc1ccc(Oc2ccc(-n3c(C)n[nH]c3=O)cn2)cc1OC(F)(F)F
InChIInChI=1S/C16H13F3N4O3/c1-9-3-5-12(7-13(9)26-16(17,18)19)25-14-6-4-11(8-20-14)23-10(2)21-22-15(23)24/h3-8H,1-2H3,(H,22,24)
InChIKeyKSWCRXAOXLLWTG-UHFFFAOYSA-N
XLogP3.26
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.30
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[6-[4-methyl-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-methyl-4-[6-[4-methyl-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]-1H-1,2,4-triazol-5-one (CID 90023954) is 3-methyl-4-[6-[4-methyl-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-methyl-4-[6-[4-methyl-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-methyl-4-[6-[4-methyl-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]-1H-1,2,4-triazol-5-one is Cc1ccc(Oc2ccc(-n3c(C)n[nH]c3=O)cn2)cc1OC(F)(F)F.
What is the InChIKey of 3-methyl-4-[6-[4-methyl-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]-1H-1,2,4-triazol-5-one?
The InChIKey is KSWCRXAOXLLWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O3/c1-9-3-5-12(7-13(9)26-16(17,18)19)25-14-6-4-11(8-20-14)23-10(2)21-22-15(23)24/h3-8H,1-2H3,(H,22,24).
What are the key properties of 3-methyl-4-[6-[4-methyl-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]-1H-1,2,4-triazol-5-one?
3-methyl-4-[6-[4-methyl-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]-1H-1,2,4-triazol-5-one has a molecular weight of 366.30 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[6-[4-methyl-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 90023954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).