5-[5-(3,4-dichlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine

C19H12Cl2F3N5O2S — CID 156834216

IUPAC5-[5-(3,4-dichlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCS(=O)(=O)c1cc(-c2ccc(Cl)c(Cl)c2)cnc1-c1ccn2nc(C(F)(F)F)nc2n1
InChIInChI=1S/C19H12Cl2F3N5O2S/c1-2-32(30,31)15-8-11(10-3-4-12(20)13(21)7-10)9-25-16(15)14-5-6-29-18(26-14)27-17(28-29)19(22,23)24/h3-9H,2H2,1H3
InChIKeyDGRTWHZSTBQQJT-UHFFFAOYSA-N
MW502.31 g/mol
LogP4.97
Rot. Bonds4

About 5-[5-(3,4-dichlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine

5-[5-(3,4-dichlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 156834216) has the molecular formula C19H12Cl2F3N5O2S and a molecular weight of 502.31 g/mol. Its IUPAC name is 5-[5-(3,4-dichlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-[5-(3,4-dichlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID156834216
Molecular FormulaC19H12Cl2F3N5O2S
Molecular Weight502.31 g/mol
Exact Mass501.00
IUPAC Name5-[5-(3,4-dichlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCS(=O)(=O)c1cc(-c2ccc(Cl)c(Cl)c2)cnc1-c1ccn2nc(C(F)(F)F)nc2n1
InChIInChI=1S/C19H12Cl2F3N5O2S/c1-2-32(30,31)15-8-11(10-3-4-12(20)13(21)7-10)9-25-16(15)14-5-6-29-18(26-14)27-17(28-29)19(22,23)24/h3-9H,2H2,1H3
InChIKeyDGRTWHZSTBQQJT-UHFFFAOYSA-N
XLogP4.97
TPSA90.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.31
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(3,4-dichlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-[5-(3,4-dichlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 156834216) is 5-[5-(3,4-dichlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-[5-(3,4-dichlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-[5-(3,4-dichlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine is CCS(=O)(=O)c1cc(-c2ccc(Cl)c(Cl)c2)cnc1-c1ccn2nc(C(F)(F)F)nc2n1.
What is the InChIKey of 5-[5-(3,4-dichlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is DGRTWHZSTBQQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2F3N5O2S/c1-2-32(30,31)15-8-11(10-3-4-12(20)13(21)7-10)9-25-16(15)14-5-6-29-18(26-14)27-17(28-29)19(22,23)24/h3-9H,2H2,1H3.
What are the key properties of 5-[5-(3,4-dichlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
5-[5-(3,4-dichlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 502.31 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3,4-dichlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 156834216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).