6-(4-methoxyphenyl)-7-[4-[2-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine

C24H23F3N6O3S — CID 46098639

IUPAC6-(4-methoxyphenyl)-7-[4-[2-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc(-c2cnc3ncnn3c2N2CCCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C24H23F3N6O3S/c1-36-18-9-7-17(8-10-18)19-15-28-23-29-16-30-33(23)22(19)31-11-4-12-32(14-13-31)37(34,35)21-6-3-2-5-20(21)24(25,26)27/h2-3,5-10,15-16H,4,11-14H2,1H3
InChIKeyBOJJWRQUQOHOAU-UHFFFAOYSA-N
MW532.55 g/mol
LogP3.72
Rot. Bonds5

About 6-(4-methoxyphenyl)-7-[4-[2-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine

6-(4-methoxyphenyl)-7-[4-[2-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 46098639) has the molecular formula C24H23F3N6O3S and a molecular weight of 532.55 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)-7-[4-[2-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name6-(4-methoxyphenyl)-7-[4-[2-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID46098639
Molecular FormulaC24H23F3N6O3S
Molecular Weight532.55 g/mol
Exact Mass532.15
IUPAC Name6-(4-methoxyphenyl)-7-[4-[2-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc(-c2cnc3ncnn3c2N2CCCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C24H23F3N6O3S/c1-36-18-9-7-17(8-10-18)19-15-28-23-29-16-30-33(23)22(19)31-11-4-12-32(14-13-31)37(34,35)21-6-3-2-5-20(21)24(25,26)27/h2-3,5-10,15-16H,4,11-14H2,1H3
InChIKeyBOJJWRQUQOHOAU-UHFFFAOYSA-N
XLogP3.72
TPSA92.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.55
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxyphenyl)-7-[4-[2-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 6-(4-methoxyphenyl)-7-[4-[2-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine (CID 46098639) is 6-(4-methoxyphenyl)-7-[4-[2-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 6-(4-methoxyphenyl)-7-[4-[2-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 6-(4-methoxyphenyl)-7-[4-[2-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine is COc1ccc(-c2cnc3ncnn3c2N2CCCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)cc1.
What is the InChIKey of 6-(4-methoxyphenyl)-7-[4-[2-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is BOJJWRQUQOHOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6O3S/c1-36-18-9-7-17(8-10-18)19-15-28-23-29-16-30-33(23)22(19)31-11-4-12-32(14-13-31)37(34,35)21-6-3-2-5-20(21)24(25,26)27/h2-3,5-10,15-16H,4,11-14H2,1H3.
What are the key properties of 6-(4-methoxyphenyl)-7-[4-[2-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
6-(4-methoxyphenyl)-7-[4-[2-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 532.55 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyphenyl)-7-[4-[2-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 46098639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).