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

C19H15F3N8O2S — CID 135273661

IUPAC4-[5-(3-ethylsulfonyl-6-pyrimidin-2-yl-2-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]-6-(trifluoromethyl)pyrimidine
SMILESCCS(=O)(=O)c1ccc(-c2ncccn2)nc1-c1nnc(-c2cc(C(F)(F)F)ncn2)n1C
InChIInChI=1S/C19H15F3N8O2S/c1-3-33(31,32)13-6-5-11(16-23-7-4-8-24-16)27-15(13)18-29-28-17(30(18)2)12-9-14(19(20,21)22)26-10-25-12/h4-10H,3H2,1-2H3
InChIKeyYPYFMNVPDPHXDD-UHFFFAOYSA-N
MW476.44 g/mol
LogP2.60
Rot. Bonds5

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

4-[5-(3-ethylsulfonyl-6-pyrimidin-2-yl-2-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]-6-(trifluoromethyl)pyrimidine (PubChem CID 135273661) has the molecular formula C19H15F3N8O2S and a molecular weight of 476.44 g/mol. Its IUPAC name is 4-[5-(3-ethylsulfonyl-6-pyrimidin-2-yl-2-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-[5-(3-ethylsulfonyl-6-pyrimidin-2-yl-2-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]-6-(trifluoromethyl)pyrimidine
PubChem CID135273661
Molecular FormulaC19H15F3N8O2S
Molecular Weight476.44 g/mol
Exact Mass476.10
IUPAC Name4-[5-(3-ethylsulfonyl-6-pyrimidin-2-yl-2-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]-6-(trifluoromethyl)pyrimidine
SMILESCCS(=O)(=O)c1ccc(-c2ncccn2)nc1-c1nnc(-c2cc(C(F)(F)F)ncn2)n1C
InChIInChI=1S/C19H15F3N8O2S/c1-3-33(31,32)13-6-5-11(16-23-7-4-8-24-16)27-15(13)18-29-28-17(30(18)2)12-9-14(19(20,21)22)26-10-25-12/h4-10H,3H2,1-2H3
InChIKeyYPYFMNVPDPHXDD-UHFFFAOYSA-N
XLogP2.60
TPSA129.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.44
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-ethylsulfonyl-6-pyrimidin-2-yl-2-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-[5-(3-ethylsulfonyl-6-pyrimidin-2-yl-2-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]-6-(trifluoromethyl)pyrimidine (CID 135273661) is 4-[5-(3-ethylsulfonyl-6-pyrimidin-2-yl-2-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-[5-(3-ethylsulfonyl-6-pyrimidin-2-yl-2-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-[5-(3-ethylsulfonyl-6-pyrimidin-2-yl-2-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]-6-(trifluoromethyl)pyrimidine is CCS(=O)(=O)c1ccc(-c2ncccn2)nc1-c1nnc(-c2cc(C(F)(F)F)ncn2)n1C.
What is the InChIKey of 4-[5-(3-ethylsulfonyl-6-pyrimidin-2-yl-2-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]-6-(trifluoromethyl)pyrimidine?
The InChIKey is YPYFMNVPDPHXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N8O2S/c1-3-33(31,32)13-6-5-11(16-23-7-4-8-24-16)27-15(13)18-29-28-17(30(18)2)12-9-14(19(20,21)22)26-10-25-12/h4-10H,3H2,1-2H3.
What are the key properties of 4-[5-(3-ethylsulfonyl-6-pyrimidin-2-yl-2-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]-6-(trifluoromethyl)pyrimidine?
4-[5-(3-ethylsulfonyl-6-pyrimidin-2-yl-2-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]-6-(trifluoromethyl)pyrimidine has a molecular weight of 476.44 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-ethylsulfonyl-6-pyrimidin-2-yl-2-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 135273661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).