5-[[4-(2-bromoethyl)triazol-1-yl]methyl]-1-butyltetrazole

C10H16BrN7 — CID 55071637

IUPAC5-[[4-(2-bromoethyl)triazol-1-yl]methyl]-1-butyltetrazole
SMILESCCCCn1nnnc1Cn1cc(CCBr)nn1
InChIInChI=1S/C10H16BrN7/c1-2-3-6-18-10(13-14-16-18)8-17-7-9(4-5-11)12-15-17/h7H,2-6,8H2,1H3
InChIKeyBIOXXBLJDRJQPL-UHFFFAOYSA-N
MW314.19 g/mol
LogP1.05
Rot. Bonds7

About 5-[[4-(2-bromoethyl)triazol-1-yl]methyl]-1-butyltetrazole

5-[[4-(2-bromoethyl)triazol-1-yl]methyl]-1-butyltetrazole (PubChem CID 55071637) has the molecular formula C10H16BrN7 and a molecular weight of 314.19 g/mol. Its IUPAC name is 5-[[4-(2-bromoethyl)triazol-1-yl]methyl]-1-butyltetrazole.

Molecular Properties

Compound Name5-[[4-(2-bromoethyl)triazol-1-yl]methyl]-1-butyltetrazole
PubChem CID55071637
Molecular FormulaC10H16BrN7
Molecular Weight314.19 g/mol
Exact Mass313.07
IUPAC Name5-[[4-(2-bromoethyl)triazol-1-yl]methyl]-1-butyltetrazole
SMILESCCCCn1nnnc1Cn1cc(CCBr)nn1
InChIInChI=1S/C10H16BrN7/c1-2-3-6-18-10(13-14-16-18)8-17-7-9(4-5-11)12-15-17/h7H,2-6,8H2,1H3
InChIKeyBIOXXBLJDRJQPL-UHFFFAOYSA-N
XLogP1.05
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.19
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-bromoethyl)triazol-1-yl]methyl]-1-butyltetrazole?
The IUPAC name of 5-[[4-(2-bromoethyl)triazol-1-yl]methyl]-1-butyltetrazole (CID 55071637) is 5-[[4-(2-bromoethyl)triazol-1-yl]methyl]-1-butyltetrazole.
What is the SMILES notation for 5-[[4-(2-bromoethyl)triazol-1-yl]methyl]-1-butyltetrazole?
The canonical SMILES for 5-[[4-(2-bromoethyl)triazol-1-yl]methyl]-1-butyltetrazole is CCCCn1nnnc1Cn1cc(CCBr)nn1.
What is the InChIKey of 5-[[4-(2-bromoethyl)triazol-1-yl]methyl]-1-butyltetrazole?
The InChIKey is BIOXXBLJDRJQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrN7/c1-2-3-6-18-10(13-14-16-18)8-17-7-9(4-5-11)12-15-17/h7H,2-6,8H2,1H3.
What are the key properties of 5-[[4-(2-bromoethyl)triazol-1-yl]methyl]-1-butyltetrazole?
5-[[4-(2-bromoethyl)triazol-1-yl]methyl]-1-butyltetrazole has a molecular weight of 314.19 g/mol, XLogP of 1.05, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-bromoethyl)triazol-1-yl]methyl]-1-butyltetrazole is sourced from PubChem (CID 55071637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).