2-[(4-bromophenyl)methyl]-5-(4-methylsulfanylphenyl)tetrazole

C15H13BrN4S — CID 1293615

IUPAC2-[(4-bromophenyl)methyl]-5-(4-methylsulfanylphenyl)tetrazole
SMILESCSc1ccc(-c2nnn(Cc3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C15H13BrN4S/c1-21-14-8-4-12(5-9-14)15-17-19-20(18-15)10-11-2-6-13(16)7-3-11/h2-9H,10H2,1H3
InChIKeyFLGIGRSQYVQARZ-UHFFFAOYSA-N
MW361.27 g/mol
LogP3.87
Rot. Bonds4

About 2-[(4-bromophenyl)methyl]-5-(4-methylsulfanylphenyl)tetrazole

2-[(4-bromophenyl)methyl]-5-(4-methylsulfanylphenyl)tetrazole (PubChem CID 1293615) has the molecular formula C15H13BrN4S and a molecular weight of 361.27 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-5-(4-methylsulfanylphenyl)tetrazole.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-5-(4-methylsulfanylphenyl)tetrazole
PubChem CID1293615
Molecular FormulaC15H13BrN4S
Molecular Weight361.27 g/mol
Exact Mass360.00
IUPAC Name2-[(4-bromophenyl)methyl]-5-(4-methylsulfanylphenyl)tetrazole
SMILESCSc1ccc(-c2nnn(Cc3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C15H13BrN4S/c1-21-14-8-4-12(5-9-14)15-17-19-20(18-15)10-11-2-6-13(16)7-3-11/h2-9H,10H2,1H3
InChIKeyFLGIGRSQYVQARZ-UHFFFAOYSA-N
XLogP3.87
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.27
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-5-(4-methylsulfanylphenyl)tetrazole?
The IUPAC name of 2-[(4-bromophenyl)methyl]-5-(4-methylsulfanylphenyl)tetrazole (CID 1293615) is 2-[(4-bromophenyl)methyl]-5-(4-methylsulfanylphenyl)tetrazole.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-5-(4-methylsulfanylphenyl)tetrazole?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-5-(4-methylsulfanylphenyl)tetrazole is CSc1ccc(-c2nnn(Cc3ccc(Br)cc3)n2)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-5-(4-methylsulfanylphenyl)tetrazole?
The InChIKey is FLGIGRSQYVQARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN4S/c1-21-14-8-4-12(5-9-14)15-17-19-20(18-15)10-11-2-6-13(16)7-3-11/h2-9H,10H2,1H3.
What are the key properties of 2-[(4-bromophenyl)methyl]-5-(4-methylsulfanylphenyl)tetrazole?
2-[(4-bromophenyl)methyl]-5-(4-methylsulfanylphenyl)tetrazole has a molecular weight of 361.27 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-5-(4-methylsulfanylphenyl)tetrazole is sourced from PubChem (CID 1293615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).