1-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C22H16ClN5OS — CID 38863077

IUPAC1-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1ccc(-n2c(=O)c3ccccc3n3c(SCc4ccc(Cl)nc4)nnc23)cc1
InChIInChI=1S/C22H16ClN5OS/c1-14-6-9-16(10-7-14)27-20(29)17-4-2-3-5-18(17)28-21(27)25-26-22(28)30-13-15-8-11-19(23)24-12-15/h2-12H,13H2,1H3
InChIKeyUGFHUSSQWZRTRK-UHFFFAOYSA-N
MW433.92 g/mol
LogP4.68
Rot. Bonds4

About 1-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 38863077) has the molecular formula C22H16ClN5OS and a molecular weight of 433.92 g/mol. Its IUPAC name is 1-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID38863077
Molecular FormulaC22H16ClN5OS
Molecular Weight433.92 g/mol
Exact Mass433.08
IUPAC Name1-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1ccc(-n2c(=O)c3ccccc3n3c(SCc4ccc(Cl)nc4)nnc23)cc1
InChIInChI=1S/C22H16ClN5OS/c1-14-6-9-16(10-7-14)27-20(29)17-4-2-3-5-18(17)28-21(27)25-26-22(28)30-13-15-8-11-19(23)24-12-15/h2-12H,13H2,1H3
InChIKeyUGFHUSSQWZRTRK-UHFFFAOYSA-N
XLogP4.68
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.92
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one with MolForge

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Related Compounds

1-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55308389
1-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55308367
1-[2-(4-ethoxyphenoxy)ethylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 112775671
4-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]benzonitrile
CID 2634173
2-[[4-(4-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 71905303
1-[(3-chlorophenyl)methylsulfanyl]-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 46298530
1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 112775697
1-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 112775662
1-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60611638
4-(4-methylphenyl)-1-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60564815
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2121335
4-(4-methylphenyl)-1-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 42600700

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 38863077) is 1-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cc1ccc(-n2c(=O)c3ccccc3n3c(SCc4ccc(Cl)nc4)nnc23)cc1.
What is the InChIKey of 1-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is UGFHUSSQWZRTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN5OS/c1-14-6-9-16(10-7-14)27-20(29)17-4-2-3-5-18(17)28-21(27)25-26-22(28)30-13-15-8-11-19(23)24-12-15/h2-12H,13H2,1H3.
What are the key properties of 1-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 433.92 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 38863077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).