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

C17H14F5N5O3S — CID 130286780

IUPAC5-(difluoromethoxy)-3-ethylsulfonyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridine
SMILESCCS(=O)(=O)c1cc(OC(F)F)cnc1-c1nnc(-c2cc(C(F)(F)F)ccn2)n1C
InChIInChI=1S/C17H14F5N5O3S/c1-3-31(28,29)12-7-10(30-16(18)19)8-24-13(12)15-26-25-14(27(15)2)11-6-9(4-5-23-11)17(20,21)22/h4-8,16H,3H2,1-2H3
InChIKeyZVRSUDYHESFQAU-UHFFFAOYSA-N
MW463.39 g/mol
LogP3.35
Rot. Bonds6

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

5-(difluoromethoxy)-3-ethylsulfonyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridine (PubChem CID 130286780) has the molecular formula C17H14F5N5O3S and a molecular weight of 463.39 g/mol. Its IUPAC name is 5-(difluoromethoxy)-3-ethylsulfonyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name5-(difluoromethoxy)-3-ethylsulfonyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridine
PubChem CID130286780
Molecular FormulaC17H14F5N5O3S
Molecular Weight463.39 g/mol
Exact Mass463.07
IUPAC Name5-(difluoromethoxy)-3-ethylsulfonyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridine
SMILESCCS(=O)(=O)c1cc(OC(F)F)cnc1-c1nnc(-c2cc(C(F)(F)F)ccn2)n1C
InChIInChI=1S/C17H14F5N5O3S/c1-3-31(28,29)12-7-10(30-16(18)19)8-24-13(12)15-26-25-14(27(15)2)11-6-9(4-5-23-11)17(20,21)22/h4-8,16H,3H2,1-2H3
InChIKeyZVRSUDYHESFQAU-UHFFFAOYSA-N
XLogP3.35
TPSA99.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.39
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethoxy)-3-ethylsulfonyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 5-(difluoromethoxy)-3-ethylsulfonyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridine (CID 130286780) is 5-(difluoromethoxy)-3-ethylsulfonyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 5-(difluoromethoxy)-3-ethylsulfonyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 5-(difluoromethoxy)-3-ethylsulfonyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridine is CCS(=O)(=O)c1cc(OC(F)F)cnc1-c1nnc(-c2cc(C(F)(F)F)ccn2)n1C.
What is the InChIKey of 5-(difluoromethoxy)-3-ethylsulfonyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridine?
The InChIKey is ZVRSUDYHESFQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F5N5O3S/c1-3-31(28,29)12-7-10(30-16(18)19)8-24-13(12)15-26-25-14(27(15)2)11-6-9(4-5-23-11)17(20,21)22/h4-8,16H,3H2,1-2H3.
What are the key properties of 5-(difluoromethoxy)-3-ethylsulfonyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridine?
5-(difluoromethoxy)-3-ethylsulfonyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridine has a molecular weight of 463.39 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethoxy)-3-ethylsulfonyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 130286780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).