7-[(4-bromophenyl)methylsulfanyl]-3-(4-methylphenyl)triazolo[4,5-d]pyrimidine

C18H14BrN5S — CID 7118920

IUPAC7-[(4-bromophenyl)methylsulfanyl]-3-(4-methylphenyl)triazolo[4,5-d]pyrimidine
SMILESCc1ccc(-n2nnc3c(SCc4ccc(Br)cc4)ncnc32)cc1
InChIInChI=1S/C18H14BrN5S/c1-12-2-8-15(9-3-12)24-17-16(22-23-24)18(21-11-20-17)25-10-13-4-6-14(19)7-5-13/h2-9,11H,10H2,1H3
InChIKeyOUGGQACXKYEUQC-UHFFFAOYSA-N
MW412.32 g/mol
LogP4.57
Rot. Bonds4

About 7-[(4-bromophenyl)methylsulfanyl]-3-(4-methylphenyl)triazolo[4,5-d]pyrimidine

7-[(4-bromophenyl)methylsulfanyl]-3-(4-methylphenyl)triazolo[4,5-d]pyrimidine (PubChem CID 7118920) has the molecular formula C18H14BrN5S and a molecular weight of 412.32 g/mol. Its IUPAC name is 7-[(4-bromophenyl)methylsulfanyl]-3-(4-methylphenyl)triazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name7-[(4-bromophenyl)methylsulfanyl]-3-(4-methylphenyl)triazolo[4,5-d]pyrimidine
PubChem CID7118920
Molecular FormulaC18H14BrN5S
Molecular Weight412.32 g/mol
Exact Mass411.02
IUPAC Name7-[(4-bromophenyl)methylsulfanyl]-3-(4-methylphenyl)triazolo[4,5-d]pyrimidine
SMILESCc1ccc(-n2nnc3c(SCc4ccc(Br)cc4)ncnc32)cc1
InChIInChI=1S/C18H14BrN5S/c1-12-2-8-15(9-3-12)24-17-16(22-23-24)18(21-11-20-17)25-10-13-4-6-14(19)7-5-13/h2-9,11H,10H2,1H3
InChIKeyOUGGQACXKYEUQC-UHFFFAOYSA-N
XLogP4.57
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.32
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-bromophenyl)methylsulfanyl]-3-(4-methylphenyl)triazolo[4,5-d]pyrimidine?
The IUPAC name of 7-[(4-bromophenyl)methylsulfanyl]-3-(4-methylphenyl)triazolo[4,5-d]pyrimidine (CID 7118920) is 7-[(4-bromophenyl)methylsulfanyl]-3-(4-methylphenyl)triazolo[4,5-d]pyrimidine.
What is the SMILES notation for 7-[(4-bromophenyl)methylsulfanyl]-3-(4-methylphenyl)triazolo[4,5-d]pyrimidine?
The canonical SMILES for 7-[(4-bromophenyl)methylsulfanyl]-3-(4-methylphenyl)triazolo[4,5-d]pyrimidine is Cc1ccc(-n2nnc3c(SCc4ccc(Br)cc4)ncnc32)cc1.
What is the InChIKey of 7-[(4-bromophenyl)methylsulfanyl]-3-(4-methylphenyl)triazolo[4,5-d]pyrimidine?
The InChIKey is OUGGQACXKYEUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN5S/c1-12-2-8-15(9-3-12)24-17-16(22-23-24)18(21-11-20-17)25-10-13-4-6-14(19)7-5-13/h2-9,11H,10H2,1H3.
What are the key properties of 7-[(4-bromophenyl)methylsulfanyl]-3-(4-methylphenyl)triazolo[4,5-d]pyrimidine?
7-[(4-bromophenyl)methylsulfanyl]-3-(4-methylphenyl)triazolo[4,5-d]pyrimidine has a molecular weight of 412.32 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-bromophenyl)methylsulfanyl]-3-(4-methylphenyl)triazolo[4,5-d]pyrimidine is sourced from PubChem (CID 7118920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).