7-(4-cyclohexylphenyl)-2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine

C29H34N6O4S — CID 46087721

IUPAC7-(4-cyclohexylphenyl)-2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCN(c3nc4nccc(-c5ccc(C6CCCCC6)cc5)n4n3)CC2)c1
InChIInChI=1S/C29H34N6O4S/c1-38-24-12-13-26(39-2)27(20-24)40(36,37)34-18-16-33(17-19-34)29-31-28-30-15-14-25(35(28)32-29)23-10-8-22(9-11-23)21-6-4-3-5-7-21/h8-15,20-21H,3-7,16-19H2,1-2H3
InChIKeyNONNZLAAOIWAQJ-UHFFFAOYSA-N
MW562.70 g/mol
LogP4.37
Rot. Bonds7

About 7-(4-cyclohexylphenyl)-2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine

7-(4-cyclohexylphenyl)-2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 46087721) has the molecular formula C29H34N6O4S and a molecular weight of 562.70 g/mol. Its IUPAC name is 7-(4-cyclohexylphenyl)-2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-(4-cyclohexylphenyl)-2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID46087721
Molecular FormulaC29H34N6O4S
Molecular Weight562.70 g/mol
Exact Mass562.24
IUPAC Name7-(4-cyclohexylphenyl)-2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCN(c3nc4nccc(-c5ccc(C6CCCCC6)cc5)n4n3)CC2)c1
InChIInChI=1S/C29H34N6O4S/c1-38-24-12-13-26(39-2)27(20-24)40(36,37)34-18-16-33(17-19-34)29-31-28-30-15-14-25(35(28)32-29)23-10-8-22(9-11-23)21-6-4-3-5-7-21/h8-15,20-21H,3-7,16-19H2,1-2H3
InChIKeyNONNZLAAOIWAQJ-UHFFFAOYSA-N
XLogP4.37
TPSA102.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.70
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-(4-cyclohexylphenyl)-2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-(4-cyclohexylphenyl)-2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine (CID 46087721) is 7-(4-cyclohexylphenyl)-2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-(4-cyclohexylphenyl)-2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-(4-cyclohexylphenyl)-2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine is COc1ccc(OC)c(S(=O)(=O)N2CCN(c3nc4nccc(-c5ccc(C6CCCCC6)cc5)n4n3)CC2)c1.
What is the InChIKey of 7-(4-cyclohexylphenyl)-2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is NONNZLAAOIWAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O4S/c1-38-24-12-13-26(39-2)27(20-24)40(36,37)34-18-16-33(17-19-34)29-31-28-30-15-14-25(35(28)32-29)23-10-8-22(9-11-23)21-6-4-3-5-7-21/h8-15,20-21H,3-7,16-19H2,1-2H3.
What are the key properties of 7-(4-cyclohexylphenyl)-2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
7-(4-cyclohexylphenyl)-2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 562.70 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-cyclohexylphenyl)-2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 46087721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).