1-[5-methyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]ethanone

C17H14F3N5O — CID 146489836

IUPAC1-[5-methyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]ethanone
SMILESCC(=O)c1cc(C)cnc1-c1nnc(-c2cc(C(F)(F)F)ccn2)n1C
InChIInChI=1S/C17H14F3N5O/c1-9-6-12(10(2)26)14(22-8-9)16-24-23-15(25(16)3)13-7-11(4-5-21-13)17(18,19)20/h4-8H,1-3H3
InChIKeyPQNXXSGLWARIOO-UHFFFAOYSA-N
MW361.33 g/mol
LogP3.47
Rot. Bonds3

About 1-[5-methyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]ethanone

1-[5-methyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]ethanone (PubChem CID 146489836) has the molecular formula C17H14F3N5O and a molecular weight of 361.33 g/mol. Its IUPAC name is 1-[5-methyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[5-methyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]ethanone
PubChem CID146489836
Molecular FormulaC17H14F3N5O
Molecular Weight361.33 g/mol
Exact Mass361.12
IUPAC Name1-[5-methyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]ethanone
SMILESCC(=O)c1cc(C)cnc1-c1nnc(-c2cc(C(F)(F)F)ccn2)n1C
InChIInChI=1S/C17H14F3N5O/c1-9-6-12(10(2)26)14(22-8-9)16-24-23-15(25(16)3)13-7-11(4-5-21-13)17(18,19)20/h4-8H,1-3H3
InChIKeyPQNXXSGLWARIOO-UHFFFAOYSA-N
XLogP3.47
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.33
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-methyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]ethanone?
The IUPAC name of 1-[5-methyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]ethanone (CID 146489836) is 1-[5-methyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]ethanone.
What is the SMILES notation for 1-[5-methyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]ethanone?
The canonical SMILES for 1-[5-methyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]ethanone is CC(=O)c1cc(C)cnc1-c1nnc(-c2cc(C(F)(F)F)ccn2)n1C.
What is the InChIKey of 1-[5-methyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]ethanone?
The InChIKey is PQNXXSGLWARIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N5O/c1-9-6-12(10(2)26)14(22-8-9)16-24-23-15(25(16)3)13-7-11(4-5-21-13)17(18,19)20/h4-8H,1-3H3.
What are the key properties of 1-[5-methyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]ethanone?
1-[5-methyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]ethanone has a molecular weight of 361.33 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]ethanone is sourced from PubChem (CID 146489836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).