6-ethyl-7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine

C19H24N6O3S — CID 3227250

IUPAC6-ethyl-7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCc1c(C)nc2ncnn2c1N1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1
InChIInChI=1S/C19H24N6O3S/c1-4-17-14(2)22-19-20-13-21-25(19)18(17)23-9-11-24(12-10-23)29(26,27)16-7-5-15(28-3)6-8-16/h5-8,13H,4,9-12H2,1-3H3
InChIKeyKKYFCRLGVKMWBX-UHFFFAOYSA-N
MW416.51 g/mol
LogP1.51
Rot. Bonds5

About 6-ethyl-7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine

6-ethyl-7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 3227250) has the molecular formula C19H24N6O3S and a molecular weight of 416.51 g/mol. Its IUPAC name is 6-ethyl-7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name6-ethyl-7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID3227250
Molecular FormulaC19H24N6O3S
Molecular Weight416.51 g/mol
Exact Mass416.16
IUPAC Name6-ethyl-7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCc1c(C)nc2ncnn2c1N1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1
InChIInChI=1S/C19H24N6O3S/c1-4-17-14(2)22-19-20-13-21-25(19)18(17)23-9-11-24(12-10-23)29(26,27)16-7-5-15(28-3)6-8-16/h5-8,13H,4,9-12H2,1-3H3
InChIKeyKKYFCRLGVKMWBX-UHFFFAOYSA-N
XLogP1.51
TPSA92.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 6-ethyl-7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 3227250) is 6-ethyl-7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 6-ethyl-7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 6-ethyl-7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine is CCc1c(C)nc2ncnn2c1N1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1.
What is the InChIKey of 6-ethyl-7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is KKYFCRLGVKMWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O3S/c1-4-17-14(2)22-19-20-13-21-25(19)18(17)23-9-11-24(12-10-23)29(26,27)16-7-5-15(28-3)6-8-16/h5-8,13H,4,9-12H2,1-3H3.
What are the key properties of 6-ethyl-7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
6-ethyl-7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 416.51 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 3227250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).