3-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

C18H13ClN4OS — CID 135436997

IUPAC3-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESO=c1cc(-c2ccccc2)n2c(SCc3ccc(Cl)cc3)nnc2[nH]1
InChIInChI=1S/C18H13ClN4OS/c19-14-8-6-12(7-9-14)11-25-18-22-21-17-20-16(24)10-15(23(17)18)13-4-2-1-3-5-13/h1-10H,11H2,(H,20,21,24)
InChIKeyABYVHXOYJBKVTF-UHFFFAOYSA-N
MW368.85 g/mol
LogP4.03
Rot. Bonds4

About 3-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

3-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (PubChem CID 135436997) has the molecular formula C18H13ClN4OS and a molecular weight of 368.85 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
PubChem CID135436997
Molecular FormulaC18H13ClN4OS
Molecular Weight368.85 g/mol
Exact Mass368.05
IUPAC Name3-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESO=c1cc(-c2ccccc2)n2c(SCc3ccc(Cl)cc3)nnc2[nH]1
InChIInChI=1S/C18H13ClN4OS/c19-14-8-6-12(7-9-14)11-25-18-22-21-17-20-16(24)10-15(23(17)18)13-4-2-1-3-5-13/h1-10H,11H2,(H,20,21,24)
InChIKeyABYVHXOYJBKVTF-UHFFFAOYSA-N
XLogP4.03
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.85
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-chlorobenzyl)thio]-5-methyl[1,2,4]triazolo[4,3-a]pyrimidin-7(8H)-one
CID 135436974
N-(3-chloro-4-methylphenyl)-2-((7-oxo-5-phenyl-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)thio)acetamide
CID 135436990
N-[2-Chloro-5-(trifluoromethyl)phenyl]-2-({7-oxo-5-phenyl-7H,8H-[1,2,4]triazolo[4,3-A]pyrimidin-3-YL}sulfanyl)acetamide
CID 135436993
3-(benzylthio)-5-phenyl-[1,2,4]triazolo[4,3-a]pyrimidin-7(8H)-one
CID 135436983
3-((3-methylbenzyl)thio)-5-phenyl-[1,2,4]triazolo[4,3-a]pyrimidin-7(8H)-one
CID 135436985
3-{[(4-Bromophenyl)methyl]sulfanyl}-5-phenyl-7H,8H-[1,2,4]triazolo[4,3-A]pyrimidin-7-one
CID 135436996
3-[(2-chlorobenzyl)thio]-5-phenyl[1,2,4]triazolo[4,3-a]pyrimidin-7(8H)-one
CID 135436999
3-{[(2-Chloro-6-fluorophenyl)methyl]sulfanyl}-5-methyl-7H,8H-[1,2,4]triazolo[4,3-A]pyrimidin-7-one
CID 135436975
3-((2-chloro-6-fluorobenzyl)thio)-5-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-7(8H)-one
CID 135732089
7-(4-chlorophenyl)-2-{[(2-fluorophenyl)methyl]sulfanyl}-5-methyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3337805
2-(benzylsulfanyl)-7-(4-chlorophenyl)-5-methyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3503944
3-((3,4-dichlorobenzyl)thio)-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7(8H)-one
CID 135436976

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (CID 135436997) is 3-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is O=c1cc(-c2ccccc2)n2c(SCc3ccc(Cl)cc3)nnc2[nH]1.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The InChIKey is ABYVHXOYJBKVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4OS/c19-14-8-6-12(7-9-14)11-25-18-22-21-17-20-16(24)10-15(23(17)18)13-4-2-1-3-5-13/h1-10H,11H2,(H,20,21,24).
What are the key properties of 3-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
3-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one has a molecular weight of 368.85 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is sourced from PubChem (CID 135436997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).