5-chloro-2-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]pyrimidine

C20H15ClF3N7O2S — CID 135273642

IUPAC5-chloro-2-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]pyrimidine
SMILESCCS(=O)(=O)c1cc(-c2ncc(Cl)cn2)cnc1-c1nnc(-c2cc(C(F)(F)F)ccn2)n1C
InChIInChI=1S/C20H15ClF3N7O2S/c1-3-34(32,33)15-6-11(17-27-9-13(21)10-28-17)8-26-16(15)19-30-29-18(31(19)2)14-7-12(4-5-25-14)20(22,23)24/h4-10H,3H2,1-2H3
InChIKeyKDYOFEVCFBPELF-UHFFFAOYSA-N
MW509.90 g/mol
LogP3.86
Rot. Bonds5

About 5-chloro-2-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]pyrimidine

5-chloro-2-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]pyrimidine (PubChem CID 135273642) has the molecular formula C20H15ClF3N7O2S and a molecular weight of 509.90 g/mol. Its IUPAC name is 5-chloro-2-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]pyrimidine.

Molecular Properties

Compound Name5-chloro-2-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]pyrimidine
PubChem CID135273642
Molecular FormulaC20H15ClF3N7O2S
Molecular Weight509.90 g/mol
Exact Mass509.06
IUPAC Name5-chloro-2-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]pyrimidine
SMILESCCS(=O)(=O)c1cc(-c2ncc(Cl)cn2)cnc1-c1nnc(-c2cc(C(F)(F)F)ccn2)n1C
InChIInChI=1S/C20H15ClF3N7O2S/c1-3-34(32,33)15-6-11(17-27-9-13(21)10-28-17)8-26-16(15)19-30-29-18(31(19)2)14-7-12(4-5-25-14)20(22,23)24/h4-10H,3H2,1-2H3
InChIKeyKDYOFEVCFBPELF-UHFFFAOYSA-N
XLogP3.86
TPSA116.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.90
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

5-(difluoromethoxy)-3-ethylsulfonyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridine
CID 130286780
2-chloro-5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridin-3-amine
CID 140914175
3-ethylsulfonyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-6-[4-(trifluoromethyl)phenyl]pyridine
CID 126506777
3-ethylsulfonyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-5-(1,2,4-triazol-1-yl)pyridine
CID 166717272
6-ethylsulfonyl-3-(methoxymethyl)-5-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]triazolo[4,5-b]pyridine
CID 138523128
N-(1-cyanocyclopropyl)-6-[5-[4-(1,1-difluoroethyl)-2-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]-5-ethylsulfonylpyridine-3-carboxamide
CID 162615179
tert-butyl N-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-2-pyridinyl]carbamate
CID 135283262
2-[5-(4-chloro-2-pyridinyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 130438567
3-ethylsulfonyl-2-[4-methyl-5-[5-(trifluoromethyl)thiophen-2-yl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)pyridine
CID 134306727
5-cyclopropyl-2-[3-ethylsulfonyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
CID 129183411
4-[5-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]-2-fluorobenzonitrile
CID 130286778
2-[5-(3-chlorophenyl)-1-methylimidazol-2-yl]-3-ethylsulfonyl-5-(trifluoromethyl)pyridine
CID 129040689

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]pyrimidine?
The IUPAC name of 5-chloro-2-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]pyrimidine (CID 135273642) is 5-chloro-2-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]pyrimidine.
What is the SMILES notation for 5-chloro-2-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]pyrimidine?
The canonical SMILES for 5-chloro-2-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]pyrimidine is CCS(=O)(=O)c1cc(-c2ncc(Cl)cn2)cnc1-c1nnc(-c2cc(C(F)(F)F)ccn2)n1C.
What is the InChIKey of 5-chloro-2-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]pyrimidine?
The InChIKey is KDYOFEVCFBPELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N7O2S/c1-3-34(32,33)15-6-11(17-27-9-13(21)10-28-17)8-26-16(15)19-30-29-18(31(19)2)14-7-12(4-5-25-14)20(22,23)24/h4-10H,3H2,1-2H3.
What are the key properties of 5-chloro-2-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]pyrimidine?
5-chloro-2-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]pyrimidine has a molecular weight of 509.90 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]pyrimidine is sourced from PubChem (CID 135273642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).