3-[(2-chlorophenyl)methyl]-7-[(4-nitrophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine

C18H13ClN6O2S — CID 2816138

IUPAC3-[(2-chlorophenyl)methyl]-7-[(4-nitrophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine
SMILESO=[N+]([O-])c1ccc(CSc2ncnc3c2nnn3Cc2ccccc2Cl)cc1
InChIInChI=1S/C18H13ClN6O2S/c19-15-4-2-1-3-13(15)9-24-17-16(22-23-24)18(21-11-20-17)28-10-12-5-7-14(8-6-12)25(26)27/h1-8,11H,9-10H2
InChIKeyNSYSWONRJPPSCQ-UHFFFAOYSA-N
MW412.86 g/mol
LogP4.12
Rot. Bonds6

About 3-[(2-chlorophenyl)methyl]-7-[(4-nitrophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine

3-[(2-chlorophenyl)methyl]-7-[(4-nitrophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine (PubChem CID 2816138) has the molecular formula C18H13ClN6O2S and a molecular weight of 412.86 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-7-[(4-nitrophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-7-[(4-nitrophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine
PubChem CID2816138
Molecular FormulaC18H13ClN6O2S
Molecular Weight412.86 g/mol
Exact Mass412.05
IUPAC Name3-[(2-chlorophenyl)methyl]-7-[(4-nitrophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine
SMILESO=[N+]([O-])c1ccc(CSc2ncnc3c2nnn3Cc2ccccc2Cl)cc1
InChIInChI=1S/C18H13ClN6O2S/c19-15-4-2-1-3-13(15)9-24-17-16(22-23-24)18(21-11-20-17)28-10-12-5-7-14(8-6-12)25(26)27/h1-8,11H,9-10H2
InChIKeyNSYSWONRJPPSCQ-UHFFFAOYSA-N
XLogP4.12
TPSA99.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.86
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-7-[(4-nitrophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-7-[(4-nitrophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine (CID 2816138) is 3-[(2-chlorophenyl)methyl]-7-[(4-nitrophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-7-[(4-nitrophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-7-[(4-nitrophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine is O=[N+]([O-])c1ccc(CSc2ncnc3c2nnn3Cc2ccccc2Cl)cc1.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-7-[(4-nitrophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine?
The InChIKey is NSYSWONRJPPSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN6O2S/c19-15-4-2-1-3-13(15)9-24-17-16(22-23-24)18(21-11-20-17)28-10-12-5-7-14(8-6-12)25(26)27/h1-8,11H,9-10H2.
What are the key properties of 3-[(2-chlorophenyl)methyl]-7-[(4-nitrophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine?
3-[(2-chlorophenyl)methyl]-7-[(4-nitrophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine has a molecular weight of 412.86 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-7-[(4-nitrophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine is sourced from PubChem (CID 2816138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).