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

C16H14F3N5O4S — CID 67937479

IUPAC2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl-methylamino]-3-(trifluoromethyl)benzoic acid
SMILESCc1cc(C)n2nc(S(=O)(=O)N(C)c3c(C(=O)O)cccc3C(F)(F)F)nc2n1
InChIInChI=1S/C16H14F3N5O4S/c1-8-7-9(2)24-14(20-8)21-15(22-24)29(27,28)23(3)12-10(13(25)26)5-4-6-11(12)16(17,18)19/h4-7H,1-3H3,(H,25,26)
InChIKeyCZFKPXLKWRWUKG-UHFFFAOYSA-N
MW429.38 g/mol
LogP2.28
Rot. Bonds4

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

2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl-methylamino]-3-(trifluoromethyl)benzoic acid (PubChem CID 67937479) has the molecular formula C16H14F3N5O4S and a molecular weight of 429.38 g/mol. Its IUPAC name is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl-methylamino]-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl-methylamino]-3-(trifluoromethyl)benzoic acid
PubChem CID67937479
Molecular FormulaC16H14F3N5O4S
Molecular Weight429.38 g/mol
Exact Mass429.07
IUPAC Name2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl-methylamino]-3-(trifluoromethyl)benzoic acid
SMILESCc1cc(C)n2nc(S(=O)(=O)N(C)c3c(C(=O)O)cccc3C(F)(F)F)nc2n1
InChIInChI=1S/C16H14F3N5O4S/c1-8-7-9(2)24-14(20-8)21-15(22-24)29(27,28)23(3)12-10(13(25)26)5-4-6-11(12)16(17,18)19/h4-7H,1-3H3,(H,25,26)
InChIKeyCZFKPXLKWRWUKG-UHFFFAOYSA-N
XLogP2.28
TPSA117.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.38
LogP ≤ 52.28
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-methylamino]-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl-methylamino]-3-(trifluoromethyl)benzoic acid (CID 67937479) is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl-methylamino]-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-methylamino]-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl-methylamino]-3-(trifluoromethyl)benzoic acid is Cc1cc(C)n2nc(S(=O)(=O)N(C)c3c(C(=O)O)cccc3C(F)(F)F)nc2n1.
What is the InChIKey of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl-methylamino]-3-(trifluoromethyl)benzoic acid?
The InChIKey is CZFKPXLKWRWUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N5O4S/c1-8-7-9(2)24-14(20-8)21-15(22-24)29(27,28)23(3)12-10(13(25)26)5-4-6-11(12)16(17,18)19/h4-7H,1-3H3,(H,25,26).
What are the key properties of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl-methylamino]-3-(trifluoromethyl)benzoic acid?
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl-methylamino]-3-(trifluoromethyl)benzoic acid has a molecular weight of 429.38 g/mol, XLogP of 2.28, 4 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-methylamino]-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 67937479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).