1-[(3-chlorophenyl)methylsulfanyl]-N-cyclopentyl-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

C23H22ClN5O2S — CID 50774524

IUPAC1-[(3-chlorophenyl)methylsulfanyl]-N-cyclopentyl-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
SMILESCn1c(=O)c2ccc(C(=O)NC3CCCC3)cc2n2c(SCc3cccc(Cl)c3)nnc12
InChIInChI=1S/C23H22ClN5O2S/c1-28-21(31)18-10-9-15(20(30)25-17-7-2-3-8-17)12-19(18)29-22(28)26-27-23(29)32-13-14-5-4-6-16(24)11-14/h4-6,9-12,17H,2-3,7-8,13H2,1H3,(H,25,30)
InChIKeyXHKKGWGHAMZUAU-UHFFFAOYSA-N
MW467.98 g/mol
LogP4.20
Rot. Bonds5

About 1-[(3-chlorophenyl)methylsulfanyl]-N-cyclopentyl-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

1-[(3-chlorophenyl)methylsulfanyl]-N-cyclopentyl-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (PubChem CID 50774524) has the molecular formula C23H22ClN5O2S and a molecular weight of 467.98 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methylsulfanyl]-N-cyclopentyl-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methylsulfanyl]-N-cyclopentyl-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
PubChem CID50774524
Molecular FormulaC23H22ClN5O2S
Molecular Weight467.98 g/mol
Exact Mass467.12
IUPAC Name1-[(3-chlorophenyl)methylsulfanyl]-N-cyclopentyl-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
SMILESCn1c(=O)c2ccc(C(=O)NC3CCCC3)cc2n2c(SCc3cccc(Cl)c3)nnc12
InChIInChI=1S/C23H22ClN5O2S/c1-28-21(31)18-10-9-15(20(30)25-17-7-2-3-8-17)12-19(18)29-22(28)26-27-23(29)32-13-14-5-4-6-16(24)11-14/h4-6,9-12,17H,2-3,7-8,13H2,1H3,(H,25,30)
InChIKeyXHKKGWGHAMZUAU-UHFFFAOYSA-N
XLogP4.20
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.98
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclopentyl-1-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 30849691
N-cyclohexyl-1-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50774535
N-cyclohexyl-1-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50774477
N-cyclopentyl-4-methyl-1-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50774474
2-[2-(3-chlorophenyl)-2-oxoethyl]-N-cyclohexyl-4-methyl-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50775377
1-(2-amino-2-oxoethyl)sulfanyl-N-cyclopentyl-4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 122245006
N-[(3-chlorophenyl)methyl]-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 55441440
N-cyclopentyl-3-[1-[(3-fluorophenyl)methylsulfanyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]propanamide
CID 50837148
2-[2-(benzylamino)-2-oxoethyl]-N-cyclohexyl-4-methyl-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50775462
1-[(3-methylphenyl)methylsulfanyl]-4-(2-methylpropyl)-5-oxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50774529
1-[(3-methoxyphenyl)methylsulfanyl]-4-(2-methylpropyl)-5-oxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50774567
3-(1,3-benzodioxol-5-ylmethyl)-1-[(3-chlorophenyl)methyl]-N-cyclohexyl-2,4-dioxoquinazoline-7-carboxamide
CID 20857241

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methylsulfanyl]-N-cyclopentyl-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
The IUPAC name of 1-[(3-chlorophenyl)methylsulfanyl]-N-cyclopentyl-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (CID 50774524) is 1-[(3-chlorophenyl)methylsulfanyl]-N-cyclopentyl-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.
What is the SMILES notation for 1-[(3-chlorophenyl)methylsulfanyl]-N-cyclopentyl-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
The canonical SMILES for 1-[(3-chlorophenyl)methylsulfanyl]-N-cyclopentyl-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is Cn1c(=O)c2ccc(C(=O)NC3CCCC3)cc2n2c(SCc3cccc(Cl)c3)nnc12.
What is the InChIKey of 1-[(3-chlorophenyl)methylsulfanyl]-N-cyclopentyl-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
The InChIKey is XHKKGWGHAMZUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O2S/c1-28-21(31)18-10-9-15(20(30)25-17-7-2-3-8-17)12-19(18)29-22(28)26-27-23(29)32-13-14-5-4-6-16(24)11-14/h4-6,9-12,17H,2-3,7-8,13H2,1H3,(H,25,30).
What are the key properties of 1-[(3-chlorophenyl)methylsulfanyl]-N-cyclopentyl-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
1-[(3-chlorophenyl)methylsulfanyl]-N-cyclopentyl-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide has a molecular weight of 467.98 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methylsulfanyl]-N-cyclopentyl-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is sourced from PubChem (CID 50774524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).