N-[2-chloro-6-(methoxymethyl)phenyl]-5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide

C15H13ClF3N5O3S — CID 15017562

IUPACN-[2-chloro-6-(methoxymethyl)phenyl]-5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide
SMILESCOCc1cccc(Cl)c1NS(=O)(=O)c1nc2nc(C)cc(C(F)(F)F)n2n1
InChIInChI=1S/C15H13ClF3N5O3S/c1-8-6-11(15(17,18)19)24-13(20-8)21-14(22-24)28(25,26)23-12-9(7-27-2)4-3-5-10(12)16/h3-6,23H,7H2,1-2H3
InChIKeyKTKKCNVNCXTTQK-UHFFFAOYSA-N
MW435.82 g/mol
LogP3.05
Rot. Bonds5

About N-[2-chloro-6-(methoxymethyl)phenyl]-5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide

N-[2-chloro-6-(methoxymethyl)phenyl]-5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide (PubChem CID 15017562) has the molecular formula C15H13ClF3N5O3S and a molecular weight of 435.82 g/mol. Its IUPAC name is N-[2-chloro-6-(methoxymethyl)phenyl]-5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide.

Molecular Properties

Compound NameN-[2-chloro-6-(methoxymethyl)phenyl]-5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide
PubChem CID15017562
Molecular FormulaC15H13ClF3N5O3S
Molecular Weight435.82 g/mol
Exact Mass435.04
IUPAC NameN-[2-chloro-6-(methoxymethyl)phenyl]-5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide
SMILESCOCc1cccc(Cl)c1NS(=O)(=O)c1nc2nc(C)cc(C(F)(F)F)n2n1
InChIInChI=1S/C15H13ClF3N5O3S/c1-8-6-11(15(17,18)19)24-13(20-8)21-14(22-24)28(25,26)23-12-9(7-27-2)4-3-5-10(12)16/h3-6,23H,7H2,1-2H3
InChIKeyKTKKCNVNCXTTQK-UHFFFAOYSA-N
XLogP3.05
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.82
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-6-(methoxymethyl)phenyl]-5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide?
The IUPAC name of N-[2-chloro-6-(methoxymethyl)phenyl]-5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide (CID 15017562) is N-[2-chloro-6-(methoxymethyl)phenyl]-5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide.
What is the SMILES notation for N-[2-chloro-6-(methoxymethyl)phenyl]-5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide?
The canonical SMILES for N-[2-chloro-6-(methoxymethyl)phenyl]-5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide is COCc1cccc(Cl)c1NS(=O)(=O)c1nc2nc(C)cc(C(F)(F)F)n2n1.
What is the InChIKey of N-[2-chloro-6-(methoxymethyl)phenyl]-5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide?
The InChIKey is KTKKCNVNCXTTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3N5O3S/c1-8-6-11(15(17,18)19)24-13(20-8)21-14(22-24)28(25,26)23-12-9(7-27-2)4-3-5-10(12)16/h3-6,23H,7H2,1-2H3.
What are the key properties of N-[2-chloro-6-(methoxymethyl)phenyl]-5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide?
N-[2-chloro-6-(methoxymethyl)phenyl]-5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide has a molecular weight of 435.82 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-6-(methoxymethyl)phenyl]-5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide is sourced from PubChem (CID 15017562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).