9-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline

C24H32N6O2S — CID 46109348

IUPAC9-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline
SMILESCCC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3c4c(nc5ncnn35)CCCC4)CC2)cc1
InChIInChI=1S/C24H32N6O2S/c1-4-24(2,3)18-9-11-19(12-10-18)33(31,32)29-15-13-28(14-16-29)22-20-7-5-6-8-21(20)27-23-25-17-26-30(22)23/h9-12,17H,4-8,13-16H2,1-3H3
InChIKeyNVCZVDXWPVZKNJ-UHFFFAOYSA-N
MW468.63 g/mol
LogP3.20
Rot. Bonds5

About 9-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline

9-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline (PubChem CID 46109348) has the molecular formula C24H32N6O2S and a molecular weight of 468.63 g/mol. Its IUPAC name is 9-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline.

Molecular Properties

Compound Name9-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline
PubChem CID46109348
Molecular FormulaC24H32N6O2S
Molecular Weight468.63 g/mol
Exact Mass468.23
IUPAC Name9-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline
SMILESCCC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3c4c(nc5ncnn35)CCCC4)CC2)cc1
InChIInChI=1S/C24H32N6O2S/c1-4-24(2,3)18-9-11-19(12-10-18)33(31,32)29-15-13-28(14-16-29)22-20-7-5-6-8-21(20)27-23-25-17-26-30(22)23/h9-12,17H,4-8,13-16H2,1-3H3
InChIKeyNVCZVDXWPVZKNJ-UHFFFAOYSA-N
XLogP3.20
TPSA83.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.63
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 9-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline with MolForge

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Related Compounds

1-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-4-pyridin-4-ylpiperazine
CID 23962019
7-(2,5-dichlorophenyl)-2-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46092948
ethyl 3-[5-methyl-7-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 46098443
2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
CID 43816924
2-(4-benzylpiperazin-1-yl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
CID 50800634
ethyl 3-[7-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 46098751
7-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46098769
7-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46098773
ethyl 3-[7-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 46098408
6-benzyl-5-methyl-7-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46098790
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-amine
CID 12608464
1-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-4-(1-phenylethyl)piperazine
CID 6737016

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline?
The IUPAC name of 9-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline (CID 46109348) is 9-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline.
What is the SMILES notation for 9-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline?
The canonical SMILES for 9-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline is CCC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3c4c(nc5ncnn35)CCCC4)CC2)cc1.
What is the InChIKey of 9-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline?
The InChIKey is NVCZVDXWPVZKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O2S/c1-4-24(2,3)18-9-11-19(12-10-18)33(31,32)29-15-13-28(14-16-29)22-20-7-5-6-8-21(20)27-23-25-17-26-30(22)23/h9-12,17H,4-8,13-16H2,1-3H3.
What are the key properties of 9-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline?
9-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline has a molecular weight of 468.63 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline is sourced from PubChem (CID 46109348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).