3-[1-[(2-chlorophenyl)methylsulfanyl]-7-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide

C23H24ClN5O2S — CID 50837174

IUPAC3-[1-[(2-chlorophenyl)methylsulfanyl]-7-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide
SMILESCc1ccc2c(c1)c(=O)n(CCC(=O)NC(C)C)c1nnc(SCc3ccccc3Cl)n21
InChIInChI=1S/C23H24ClN5O2S/c1-14(2)25-20(30)10-11-28-21(31)17-12-15(3)8-9-19(17)29-22(28)26-27-23(29)32-13-16-6-4-5-7-18(16)24/h4-9,12,14H,10-11,13H2,1-3H3,(H,25,30)
InChIKeyGHSOKAOZFAJDQO-UHFFFAOYSA-N
MW470.00 g/mol
LogP4.21
Rot. Bonds7

About 3-[1-[(2-chlorophenyl)methylsulfanyl]-7-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide

3-[1-[(2-chlorophenyl)methylsulfanyl]-7-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide (PubChem CID 50837174) has the molecular formula C23H24ClN5O2S and a molecular weight of 470.00 g/mol. Its IUPAC name is 3-[1-[(2-chlorophenyl)methylsulfanyl]-7-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-[1-[(2-chlorophenyl)methylsulfanyl]-7-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide
PubChem CID50837174
Molecular FormulaC23H24ClN5O2S
Molecular Weight470.00 g/mol
Exact Mass469.13
IUPAC Name3-[1-[(2-chlorophenyl)methylsulfanyl]-7-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide
SMILESCc1ccc2c(c1)c(=O)n(CCC(=O)NC(C)C)c1nnc(SCc3ccccc3Cl)n21
InChIInChI=1S/C23H24ClN5O2S/c1-14(2)25-20(30)10-11-28-21(31)17-12-15(3)8-9-19(17)29-22(28)26-27-23(29)32-13-16-6-4-5-7-18(16)24/h4-9,12,14H,10-11,13H2,1-3H3,(H,25,30)
InChIKeyGHSOKAOZFAJDQO-UHFFFAOYSA-N
XLogP4.21
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.00
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[1-[(3-fluorophenyl)methylsulfanyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide
CID 50837079
7-chloro-1-[(2-chlorophenyl)methylsulfanyl]-4-(3-propan-2-yloxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 50773912
3-[7-chloro-1-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide
CID 50837176
4-butyl-1-[(2-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 7685048
1-[(2-chlorophenyl)methylsulfanyl]-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 46298541
1-[(2-chlorophenyl)methylsulfanyl]-N,4-bis(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 46318757
N-[(2R)-butan-2-yl]-3-[1-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]propanamide
CID 92898405
N-[(2S)-butan-2-yl]-3-[1-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]propanamide
CID 92898404
4-(3-methylbutyl)-1-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16517437
N-(2,6-dichlorophenyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 16517547
N-[(2S)-butan-2-yl]-2-[(7-chloro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 92888190
2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 2493031

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-chlorophenyl)methylsulfanyl]-7-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide?
The IUPAC name of 3-[1-[(2-chlorophenyl)methylsulfanyl]-7-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide (CID 50837174) is 3-[1-[(2-chlorophenyl)methylsulfanyl]-7-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-[1-[(2-chlorophenyl)methylsulfanyl]-7-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide?
The canonical SMILES for 3-[1-[(2-chlorophenyl)methylsulfanyl]-7-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide is Cc1ccc2c(c1)c(=O)n(CCC(=O)NC(C)C)c1nnc(SCc3ccccc3Cl)n21.
What is the InChIKey of 3-[1-[(2-chlorophenyl)methylsulfanyl]-7-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide?
The InChIKey is GHSOKAOZFAJDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O2S/c1-14(2)25-20(30)10-11-28-21(31)17-12-15(3)8-9-19(17)29-22(28)26-27-23(29)32-13-16-6-4-5-7-18(16)24/h4-9,12,14H,10-11,13H2,1-3H3,(H,25,30).
What are the key properties of 3-[1-[(2-chlorophenyl)methylsulfanyl]-7-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide?
3-[1-[(2-chlorophenyl)methylsulfanyl]-7-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide has a molecular weight of 470.00 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-chlorophenyl)methylsulfanyl]-7-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide is sourced from PubChem (CID 50837174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).