2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl-propan-2-ylamino]-3-(trifluoromethyl)benzoic acid

C18H18F3N5O4S — CID 67937656

IUPAC2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl-propan-2-ylamino]-3-(trifluoromethyl)benzoic acid
SMILESCc1cc(C)n2nc(S(=O)(=O)N(c3c(C(=O)O)cccc3C(F)(F)F)C(C)C)nc2n1
InChIInChI=1S/C18H18F3N5O4S/c1-9(2)26(14-12(15(27)28)6-5-7-13(14)18(19,20)21)31(29,30)17-23-16-22-10(3)8-11(4)25(16)24-17/h5-9H,1-4H3,(H,27,28)
InChIKeyRYFMEKJJMHSFII-UHFFFAOYSA-N
MW457.43 g/mol
LogP3.06
Rot. Bonds5

About 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl-propan-2-ylamino]-3-(trifluoromethyl)benzoic acid

2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl-propan-2-ylamino]-3-(trifluoromethyl)benzoic acid (PubChem CID 67937656) has the molecular formula C18H18F3N5O4S and a molecular weight of 457.43 g/mol. Its IUPAC name is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl-propan-2-ylamino]-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl-propan-2-ylamino]-3-(trifluoromethyl)benzoic acid
PubChem CID67937656
Molecular FormulaC18H18F3N5O4S
Molecular Weight457.43 g/mol
Exact Mass457.10
IUPAC Name2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl-propan-2-ylamino]-3-(trifluoromethyl)benzoic acid
SMILESCc1cc(C)n2nc(S(=O)(=O)N(c3c(C(=O)O)cccc3C(F)(F)F)C(C)C)nc2n1
InChIInChI=1S/C18H18F3N5O4S/c1-9(2)26(14-12(15(27)28)6-5-7-13(14)18(19,20)21)31(29,30)17-23-16-22-10(3)8-11(4)25(16)24-17/h5-9H,1-4H3,(H,27,28)
InChIKeyRYFMEKJJMHSFII-UHFFFAOYSA-N
XLogP3.06
TPSA117.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.43
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl-propan-2-ylamino]-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl-propan-2-ylamino]-3-(trifluoromethyl)benzoic acid (CID 67937656) is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl-propan-2-ylamino]-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl-propan-2-ylamino]-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl-propan-2-ylamino]-3-(trifluoromethyl)benzoic acid is Cc1cc(C)n2nc(S(=O)(=O)N(c3c(C(=O)O)cccc3C(F)(F)F)C(C)C)nc2n1.
What is the InChIKey of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl-propan-2-ylamino]-3-(trifluoromethyl)benzoic acid?
The InChIKey is RYFMEKJJMHSFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O4S/c1-9(2)26(14-12(15(27)28)6-5-7-13(14)18(19,20)21)31(29,30)17-23-16-22-10(3)8-11(4)25(16)24-17/h5-9H,1-4H3,(H,27,28).
What are the key properties of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl-propan-2-ylamino]-3-(trifluoromethyl)benzoic acid?
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl-propan-2-ylamino]-3-(trifluoromethyl)benzoic acid has a molecular weight of 457.43 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl-propan-2-ylamino]-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 67937656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).