8-chloro-N-methyl-N-[3-(4-propan-2-ylsulfonylphenyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C25H22ClN5O2S — CID 156536755

IUPAC8-chloro-N-methyl-N-[3-(4-propan-2-ylsulfonylphenyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCC(C)S(=O)(=O)c1ccc(-c2cccc(N(C)c3nc4nncn4c4cc(Cl)ccc34)c2)cc1
InChIInChI=1S/C25H22ClN5O2S/c1-16(2)34(32,33)21-10-7-17(8-11-21)18-5-4-6-20(13-18)30(3)24-22-12-9-19(26)14-23(22)31-15-27-29-25(31)28-24/h4-16H,1-3H3
InChIKeyOCSQUYIQPUUOMA-UHFFFAOYSA-N
MW492.00 g/mol
LogP5.55
Rot. Bonds5

About 8-chloro-N-methyl-N-[3-(4-propan-2-ylsulfonylphenyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

8-chloro-N-methyl-N-[3-(4-propan-2-ylsulfonylphenyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156536755) has the molecular formula C25H22ClN5O2S and a molecular weight of 492.00 g/mol. Its IUPAC name is 8-chloro-N-methyl-N-[3-(4-propan-2-ylsulfonylphenyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound Name8-chloro-N-methyl-N-[3-(4-propan-2-ylsulfonylphenyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156536755
Molecular FormulaC25H22ClN5O2S
Molecular Weight492.00 g/mol
Exact Mass491.12
IUPAC Name8-chloro-N-methyl-N-[3-(4-propan-2-ylsulfonylphenyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCC(C)S(=O)(=O)c1ccc(-c2cccc(N(C)c3nc4nncn4c4cc(Cl)ccc34)c2)cc1
InChIInChI=1S/C25H22ClN5O2S/c1-16(2)34(32,33)21-10-7-17(8-11-21)18-5-4-6-20(13-18)30(3)24-22-12-9-19(26)14-23(22)31-15-27-29-25(31)28-24/h4-16H,1-3H3
InChIKeyOCSQUYIQPUUOMA-UHFFFAOYSA-N
XLogP5.55
TPSA80.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.00
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-methyl-N-[3-(4-propan-2-ylsulfonylphenyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of 8-chloro-N-methyl-N-[3-(4-propan-2-ylsulfonylphenyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156536755) is 8-chloro-N-methyl-N-[3-(4-propan-2-ylsulfonylphenyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for 8-chloro-N-methyl-N-[3-(4-propan-2-ylsulfonylphenyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for 8-chloro-N-methyl-N-[3-(4-propan-2-ylsulfonylphenyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CC(C)S(=O)(=O)c1ccc(-c2cccc(N(C)c3nc4nncn4c4cc(Cl)ccc34)c2)cc1.
What is the InChIKey of 8-chloro-N-methyl-N-[3-(4-propan-2-ylsulfonylphenyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is OCSQUYIQPUUOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O2S/c1-16(2)34(32,33)21-10-7-17(8-11-21)18-5-4-6-20(13-18)30(3)24-22-12-9-19(26)14-23(22)31-15-27-29-25(31)28-24/h4-16H,1-3H3.
What are the key properties of 8-chloro-N-methyl-N-[3-(4-propan-2-ylsulfonylphenyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
8-chloro-N-methyl-N-[3-(4-propan-2-ylsulfonylphenyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 492.00 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-methyl-N-[3-(4-propan-2-ylsulfonylphenyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156536755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).