4-ethyl-1-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C26H22N8OS — CID 36735389

IUPAC4-ethyl-1-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCn1c(=O)c2ccccc2n2c(CSc3nnc(-c4ccncc4)n3-c3ccc(C)cc3)nnc12
InChIInChI=1S/C26H22N8OS/c1-3-32-24(35)20-6-4-5-7-21(20)34-22(28-30-25(32)34)16-36-26-31-29-23(18-12-14-27-15-13-18)33(26)19-10-8-17(2)9-11-19/h4-15H,3,16H2,1-2H3
InChIKeyYEVYRKQDBFJRSC-UHFFFAOYSA-N
MW494.58 g/mol
LogP4.31
Rot. Bonds6

About 4-ethyl-1-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-ethyl-1-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 36735389) has the molecular formula C26H22N8OS and a molecular weight of 494.58 g/mol. Its IUPAC name is 4-ethyl-1-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-ethyl-1-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID36735389
Molecular FormulaC26H22N8OS
Molecular Weight494.58 g/mol
Exact Mass494.16
IUPAC Name4-ethyl-1-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCn1c(=O)c2ccccc2n2c(CSc3nnc(-c4ccncc4)n3-c3ccc(C)cc3)nnc12
InChIInChI=1S/C26H22N8OS/c1-3-32-24(35)20-6-4-5-7-21(20)34-22(28-30-25(32)34)16-36-26-31-29-23(18-12-14-27-15-13-18)33(26)19-10-8-17(2)9-11-19/h4-15H,3,16H2,1-2H3
InChIKeyYEVYRKQDBFJRSC-UHFFFAOYSA-N
XLogP4.31
TPSA95.79 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.58
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 4-ethyl-1-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one with MolForge

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Launch Full Analysis

Related Compounds

4-ethyl-1-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 36539937
1-[(1-methylimidazol-2-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60565045
4-[5-[(2-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine
CID 1272969
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
4-ethyl-1-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 1434463
4-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1418425
N-[4-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylsulfanyl]phenyl]acetamide
CID 36562613
2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 1157007
(1S)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol
CID 51927861
4-(4-methylphenyl)-1-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 42600700
4-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine
CID 3770876

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-ethyl-1-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 36735389) is 4-ethyl-1-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-ethyl-1-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-ethyl-1-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CCn1c(=O)c2ccccc2n2c(CSc3nnc(-c4ccncc4)n3-c3ccc(C)cc3)nnc12.
What is the InChIKey of 4-ethyl-1-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is YEVYRKQDBFJRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N8OS/c1-3-32-24(35)20-6-4-5-7-21(20)34-22(28-30-25(32)34)16-36-26-31-29-23(18-12-14-27-15-13-18)33(26)19-10-8-17(2)9-11-19/h4-15H,3,16H2,1-2H3.
What are the key properties of 4-ethyl-1-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-ethyl-1-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 494.58 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 36735389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).