1-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-cyclohexyl-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

C24H23ClFN5O2S — CID 50774451

IUPAC1-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-cyclohexyl-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
SMILESCn1c(=O)c2ccc(C(=O)NC3CCCCC3)cc2n2c(SCc3c(F)cccc3Cl)nnc12
InChIInChI=1S/C24H23ClFN5O2S/c1-30-22(33)16-11-10-14(21(32)27-15-6-3-2-4-7-15)12-20(16)31-23(30)28-29-24(31)34-13-17-18(25)8-5-9-19(17)26/h5,8-12,15H,2-4,6-7,13H2,1H3,(H,27,32)
InChIKeyRHHYRNBWDZXOHH-UHFFFAOYSA-N
MW500.00 g/mol
LogP4.73
Rot. Bonds5

About 1-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-cyclohexyl-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

1-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-cyclohexyl-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (PubChem CID 50774451) has the molecular formula C24H23ClFN5O2S and a molecular weight of 500.00 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-cyclohexyl-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-cyclohexyl-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
PubChem CID50774451
Molecular FormulaC24H23ClFN5O2S
Molecular Weight500.00 g/mol
Exact Mass499.12
IUPAC Name1-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-cyclohexyl-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
SMILESCn1c(=O)c2ccc(C(=O)NC3CCCCC3)cc2n2c(SCc3c(F)cccc3Cl)nnc12
InChIInChI=1S/C24H23ClFN5O2S/c1-30-22(33)16-11-10-14(21(32)27-15-6-3-2-4-7-15)12-20(16)31-23(30)28-29-24(31)34-13-17-18(25)8-5-9-19(17)26/h5,8-12,15H,2-4,6-7,13H2,1H3,(H,27,32)
InChIKeyRHHYRNBWDZXOHH-UHFFFAOYSA-N
XLogP4.73
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500500.00
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-cyclohexyl-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-cyclohexyl-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (CID 50774451) is 1-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-cyclohexyl-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-cyclohexyl-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-cyclohexyl-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is Cn1c(=O)c2ccc(C(=O)NC3CCCCC3)cc2n2c(SCc3c(F)cccc3Cl)nnc12.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-cyclohexyl-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
The InChIKey is RHHYRNBWDZXOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN5O2S/c1-30-22(33)16-11-10-14(21(32)27-15-6-3-2-4-7-15)12-20(16)31-23(30)28-29-24(31)34-13-17-18(25)8-5-9-19(17)26/h5,8-12,15H,2-4,6-7,13H2,1H3,(H,27,32).
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-cyclohexyl-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
1-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-cyclohexyl-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide has a molecular weight of 500.00 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-cyclohexyl-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is sourced from PubChem (CID 50774451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).