4-benzyl-1-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C28H25N5O2S — CID 32973600

IUPAC4-benzyl-1-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESO=C(c1ccc(CSc2nnc3n(Cc4ccccc4)c(=O)c4ccccc4n23)cc1)N1CCCC1
InChIInChI=1S/C28H25N5O2S/c34-25(31-16-6-7-17-31)22-14-12-21(13-15-22)19-36-28-30-29-27-32(18-20-8-2-1-3-9-20)26(35)23-10-4-5-11-24(23)33(27)28/h1-5,8-15H,6-7,16-19H2
InChIKeyPEZIDNFAGDOKST-UHFFFAOYSA-N
MW495.61 g/mol
LogP4.62
Rot. Bonds6

About 4-benzyl-1-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-benzyl-1-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 32973600) has the molecular formula C28H25N5O2S and a molecular weight of 495.61 g/mol. Its IUPAC name is 4-benzyl-1-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-benzyl-1-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID32973600
Molecular FormulaC28H25N5O2S
Molecular Weight495.61 g/mol
Exact Mass495.17
IUPAC Name4-benzyl-1-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESO=C(c1ccc(CSc2nnc3n(Cc4ccccc4)c(=O)c4ccccc4n23)cc1)N1CCCC1
InChIInChI=1S/C28H25N5O2S/c34-25(31-16-6-7-17-31)22-14-12-21(13-15-22)19-36-28-30-29-27-32(18-20-8-2-1-3-9-20)26(35)23-10-4-5-11-24(23)33(27)28/h1-5,8-15H,6-7,16-19H2
InChIKeyPEZIDNFAGDOKST-UHFFFAOYSA-N
XLogP4.62
TPSA72.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-benzyl-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 42982467
4-benzyl-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 3227880
3-(pyridin-3-ylmethyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 32785497
4-[[2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]benzamide
CID 16516016
4-benzyl-1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55311099
1-[(3-chlorophenyl)methylsulfanyl]-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 46298530
4-benzyl-1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16515934
3-(3-phenylpropyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 32974559
N-methyl-2-[[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 3638985
4-benzyl-1-(1-oxo-1-phenylpropan-2-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 4825097
3-(3-hydroxypropyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 32974053
4-[(4-fluorophenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 46298524

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-benzyl-1-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 32973600) is 4-benzyl-1-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-benzyl-1-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-benzyl-1-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is O=C(c1ccc(CSc2nnc3n(Cc4ccccc4)c(=O)c4ccccc4n23)cc1)N1CCCC1.
What is the InChIKey of 4-benzyl-1-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is PEZIDNFAGDOKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O2S/c34-25(31-16-6-7-17-31)22-14-12-21(13-15-22)19-36-28-30-29-27-32(18-20-8-2-1-3-9-20)26(35)23-10-4-5-11-24(23)33(27)28/h1-5,8-15H,6-7,16-19H2.
What are the key properties of 4-benzyl-1-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-benzyl-1-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 495.61 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 32973600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).