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

C19H13Cl2N5OS — CID 18554458

IUPAC1-(4-chlorophenyl)-2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone
SMILESO=C(CSc1ncnc2c1nnn2Cc1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C19H13Cl2N5OS/c20-14-5-1-12(2-6-14)9-26-18-17(24-25-26)19(23-11-22-18)28-10-16(27)13-3-7-15(21)8-4-13/h1-8,11H,9-10H2
InChIKeyADGSFXNJUZZCHG-UHFFFAOYSA-N
MW430.32 g/mol
LogP4.55
Rot. Bonds6

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

1-(4-chlorophenyl)-2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone (PubChem CID 18554458) has the molecular formula C19H13Cl2N5OS and a molecular weight of 430.32 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone
PubChem CID18554458
Molecular FormulaC19H13Cl2N5OS
Molecular Weight430.32 g/mol
Exact Mass429.02
IUPAC Name1-(4-chlorophenyl)-2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone
SMILESO=C(CSc1ncnc2c1nnn2Cc1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C19H13Cl2N5OS/c20-14-5-1-12(2-6-14)9-26-18-17(24-25-26)19(23-11-22-18)28-10-16(27)13-3-7-15(21)8-4-13/h1-8,11H,9-10H2
InChIKeyADGSFXNJUZZCHG-UHFFFAOYSA-N
XLogP4.55
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.32
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone (CID 18554458) is 1-(4-chlorophenyl)-2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone is O=C(CSc1ncnc2c1nnn2Cc1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone?
The InChIKey is ADGSFXNJUZZCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2N5OS/c20-14-5-1-12(2-6-14)9-26-18-17(24-25-26)19(23-11-22-18)28-10-16(27)13-3-7-15(21)8-4-13/h1-8,11H,9-10H2.
What are the key properties of 1-(4-chlorophenyl)-2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone?
1-(4-chlorophenyl)-2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone has a molecular weight of 430.32 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone is sourced from PubChem (CID 18554458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).