2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-phenylethanone

C18H12ClN5OS — CID 7163511

IUPAC2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-phenylethanone
SMILESO=C(CSc1ncnc2c1nnn2-c1cccc(Cl)c1)c1ccccc1
InChIInChI=1S/C18H12ClN5OS/c19-13-7-4-8-14(9-13)24-17-16(22-23-24)18(21-11-20-17)26-10-15(25)12-5-2-1-3-6-12/h1-9,11H,10H2
InChIKeyHUIYQGIDJKSDDJ-UHFFFAOYSA-N
MW381.85 g/mol
LogP3.84
Rot. Bonds5

About 2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-phenylethanone

2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-phenylethanone (PubChem CID 7163511) has the molecular formula C18H12ClN5OS and a molecular weight of 381.85 g/mol. Its IUPAC name is 2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-phenylethanone.

Molecular Properties

Compound Name2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-phenylethanone
PubChem CID7163511
Molecular FormulaC18H12ClN5OS
Molecular Weight381.85 g/mol
Exact Mass381.05
IUPAC Name2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-phenylethanone
SMILESO=C(CSc1ncnc2c1nnn2-c1cccc(Cl)c1)c1ccccc1
InChIInChI=1S/C18H12ClN5OS/c19-13-7-4-8-14(9-13)24-17-16(22-23-24)18(21-11-20-17)26-10-15(25)12-5-2-1-3-6-12/h1-9,11H,10H2
InChIKeyHUIYQGIDJKSDDJ-UHFFFAOYSA-N
XLogP3.84
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.85
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-phenylethanone?
The IUPAC name of 2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-phenylethanone (CID 7163511) is 2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-phenylethanone.
What is the SMILES notation for 2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-phenylethanone?
The canonical SMILES for 2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-phenylethanone is O=C(CSc1ncnc2c1nnn2-c1cccc(Cl)c1)c1ccccc1.
What is the InChIKey of 2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-phenylethanone?
The InChIKey is HUIYQGIDJKSDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN5OS/c19-13-7-4-8-14(9-13)24-17-16(22-23-24)18(21-11-20-17)26-10-15(25)12-5-2-1-3-6-12/h1-9,11H,10H2.
What are the key properties of 2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-phenylethanone?
2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-phenylethanone has a molecular weight of 381.85 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-phenylethanone is sourced from PubChem (CID 7163511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).