1-chloro-N-methyl-N-[3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C22H20ClN5O2S — CID 175790166

IUPAC1-chloro-N-methyl-N-[3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1cccc(C#CC(C)(C)S(C)(=O)=O)c1)c1nc2nnc(Cl)n2c2ccccc12
InChIInChI=1S/C22H20ClN5O2S/c1-22(2,31(4,29)30)13-12-15-8-7-9-16(14-15)27(3)19-17-10-5-6-11-18(17)28-20(23)25-26-21(28)24-19/h5-11,14H,1-4H3
InChIKeyKORSOFCUCVYVEH-UHFFFAOYSA-N
MW453.96 g/mol
LogP3.87
Rot. Bonds3

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

1-chloro-N-methyl-N-[3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 175790166) has the molecular formula C22H20ClN5O2S and a molecular weight of 453.96 g/mol. Its IUPAC name is 1-chloro-N-methyl-N-[3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound Name1-chloro-N-methyl-N-[3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID175790166
Molecular FormulaC22H20ClN5O2S
Molecular Weight453.96 g/mol
Exact Mass453.10
IUPAC Name1-chloro-N-methyl-N-[3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1cccc(C#CC(C)(C)S(C)(=O)=O)c1)c1nc2nnc(Cl)n2c2ccccc12
InChIInChI=1S/C22H20ClN5O2S/c1-22(2,31(4,29)30)13-12-15-8-7-9-16(14-15)27(3)19-17-10-5-6-11-18(17)28-20(23)25-26-21(28)24-19/h5-11,14H,1-4H3
InChIKeyKORSOFCUCVYVEH-UHFFFAOYSA-N
XLogP3.87
TPSA80.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.96
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-8-(3-methyl-3-methylsulfonylbut-1-ynyl)-N-[3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156536979
1-chloro-N-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 175790111
1-chloro-N-[3-(5-cyclopropylpyrazin-2-yl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 175790121
N-(3-bromophenyl)-1,8-dichloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156557187
1-chloro-N-[3-(3-cyclopropyl-3-methylbut-1-ynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 175790159
1-chloro-N-[6-[4-(1,1-difluoroethyl)phenyl]-2-pyridinyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 175790078
8-chloro-N-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)phenyl]-N-methylpyrrolo[1,2-a]quinazolin-5-amine
CID 170795344
1-chloro-7-fluoro-N-methyl-N-[3-[4-(trifluoromethyl)phenyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 175789972
4-[3-[(12-methoxy-2,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-8-yl)-methylamino]phenyl]-2-methylbut-3-yn-2-ol
CID 166547504
8-N-[3-(3,3-dimethylbut-1-ynyl)phenyl]-8-N-methyl-2,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-8,12-diamine
CID 166547485
1-chloro-N-[5-(4-cyclopropylphenyl)-2-fluorophenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 175790198
N-[3-(4-tert-butylphenyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156537093

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-methyl-N-[3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of 1-chloro-N-methyl-N-[3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 175790166) is 1-chloro-N-methyl-N-[3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for 1-chloro-N-methyl-N-[3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for 1-chloro-N-methyl-N-[3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CN(c1cccc(C#CC(C)(C)S(C)(=O)=O)c1)c1nc2nnc(Cl)n2c2ccccc12.
What is the InChIKey of 1-chloro-N-methyl-N-[3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is KORSOFCUCVYVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O2S/c1-22(2,31(4,29)30)13-12-15-8-7-9-16(14-15)27(3)19-17-10-5-6-11-18(17)28-20(23)25-26-21(28)24-19/h5-11,14H,1-4H3.
What are the key properties of 1-chloro-N-methyl-N-[3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
1-chloro-N-methyl-N-[3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 453.96 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-methyl-N-[3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 175790166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).