5-[[4-(3-bromo-2-methylphenyl)triazol-1-yl]methyl]-2-methyltetrazole

C12H12BrN7 — CID 166365122

IUPAC5-[[4-(3-bromo-2-methylphenyl)triazol-1-yl]methyl]-2-methyltetrazole
SMILESCc1c(Br)cccc1-c1cn(Cc2nnn(C)n2)nn1
InChIInChI=1S/C12H12BrN7/c1-8-9(4-3-5-10(8)13)11-6-20(18-14-11)7-12-15-17-19(2)16-12/h3-6H,7H2,1-2H3
InChIKeyNYCJGNHORUZOJC-UHFFFAOYSA-N
MW334.18 g/mol
LogP1.59
Rot. Bonds3

About 5-[[4-(3-bromo-2-methylphenyl)triazol-1-yl]methyl]-2-methyltetrazole

5-[[4-(3-bromo-2-methylphenyl)triazol-1-yl]methyl]-2-methyltetrazole (PubChem CID 166365122) has the molecular formula C12H12BrN7 and a molecular weight of 334.18 g/mol. Its IUPAC name is 5-[[4-(3-bromo-2-methylphenyl)triazol-1-yl]methyl]-2-methyltetrazole.

Molecular Properties

Compound Name5-[[4-(3-bromo-2-methylphenyl)triazol-1-yl]methyl]-2-methyltetrazole
PubChem CID166365122
Molecular FormulaC12H12BrN7
Molecular Weight334.18 g/mol
Exact Mass333.03
IUPAC Name5-[[4-(3-bromo-2-methylphenyl)triazol-1-yl]methyl]-2-methyltetrazole
SMILESCc1c(Br)cccc1-c1cn(Cc2nnn(C)n2)nn1
InChIInChI=1S/C12H12BrN7/c1-8-9(4-3-5-10(8)13)11-6-20(18-14-11)7-12-15-17-19(2)16-12/h3-6H,7H2,1-2H3
InChIKeyNYCJGNHORUZOJC-UHFFFAOYSA-N
XLogP1.59
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.18
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3-bromo-2-methylphenyl)triazol-1-yl]methyl]-2-methyltetrazole?
The IUPAC name of 5-[[4-(3-bromo-2-methylphenyl)triazol-1-yl]methyl]-2-methyltetrazole (CID 166365122) is 5-[[4-(3-bromo-2-methylphenyl)triazol-1-yl]methyl]-2-methyltetrazole.
What is the SMILES notation for 5-[[4-(3-bromo-2-methylphenyl)triazol-1-yl]methyl]-2-methyltetrazole?
The canonical SMILES for 5-[[4-(3-bromo-2-methylphenyl)triazol-1-yl]methyl]-2-methyltetrazole is Cc1c(Br)cccc1-c1cn(Cc2nnn(C)n2)nn1.
What is the InChIKey of 5-[[4-(3-bromo-2-methylphenyl)triazol-1-yl]methyl]-2-methyltetrazole?
The InChIKey is NYCJGNHORUZOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN7/c1-8-9(4-3-5-10(8)13)11-6-20(18-14-11)7-12-15-17-19(2)16-12/h3-6H,7H2,1-2H3.
What are the key properties of 5-[[4-(3-bromo-2-methylphenyl)triazol-1-yl]methyl]-2-methyltetrazole?
5-[[4-(3-bromo-2-methylphenyl)triazol-1-yl]methyl]-2-methyltetrazole has a molecular weight of 334.18 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(3-bromo-2-methylphenyl)triazol-1-yl]methyl]-2-methyltetrazole is sourced from PubChem (CID 166365122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).