5-[[4-(1-chloropropyl)triazol-1-yl]methyl]-2-methyltetrazole

C8H12ClN7 — CID 107052793

IUPAC5-[[4-(1-chloropropyl)triazol-1-yl]methyl]-2-methyltetrazole
SMILESCCC(Cl)c1cn(Cc2nnn(C)n2)nn1
InChIInChI=1S/C8H12ClN7/c1-3-6(9)7-4-16(14-10-7)5-8-11-13-15(2)12-8/h4,6H,3,5H2,1-2H3
InChIKeyJKRIGPHVSCYBCH-UHFFFAOYSA-N
MW241.69 g/mol
LogP0.54
Rot. Bonds4

About 5-[[4-(1-chloropropyl)triazol-1-yl]methyl]-2-methyltetrazole

5-[[4-(1-chloropropyl)triazol-1-yl]methyl]-2-methyltetrazole (PubChem CID 107052793) has the molecular formula C8H12ClN7 and a molecular weight of 241.69 g/mol. Its IUPAC name is 5-[[4-(1-chloropropyl)triazol-1-yl]methyl]-2-methyltetrazole.

Molecular Properties

Compound Name5-[[4-(1-chloropropyl)triazol-1-yl]methyl]-2-methyltetrazole
PubChem CID107052793
Molecular FormulaC8H12ClN7
Molecular Weight241.69 g/mol
Exact Mass241.08
IUPAC Name5-[[4-(1-chloropropyl)triazol-1-yl]methyl]-2-methyltetrazole
SMILESCCC(Cl)c1cn(Cc2nnn(C)n2)nn1
InChIInChI=1S/C8H12ClN7/c1-3-6(9)7-4-16(14-10-7)5-8-11-13-15(2)12-8/h4,6H,3,5H2,1-2H3
InChIKeyJKRIGPHVSCYBCH-UHFFFAOYSA-N
XLogP0.54
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.69
LogP ≤ 50.54
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-(1-chloropropyl)triazol-1-yl]methyl]-2-methyltetrazole?
The IUPAC name of 5-[[4-(1-chloropropyl)triazol-1-yl]methyl]-2-methyltetrazole (CID 107052793) is 5-[[4-(1-chloropropyl)triazol-1-yl]methyl]-2-methyltetrazole.
What is the SMILES notation for 5-[[4-(1-chloropropyl)triazol-1-yl]methyl]-2-methyltetrazole?
The canonical SMILES for 5-[[4-(1-chloropropyl)triazol-1-yl]methyl]-2-methyltetrazole is CCC(Cl)c1cn(Cc2nnn(C)n2)nn1.
What is the InChIKey of 5-[[4-(1-chloropropyl)triazol-1-yl]methyl]-2-methyltetrazole?
The InChIKey is JKRIGPHVSCYBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN7/c1-3-6(9)7-4-16(14-10-7)5-8-11-13-15(2)12-8/h4,6H,3,5H2,1-2H3.
What are the key properties of 5-[[4-(1-chloropropyl)triazol-1-yl]methyl]-2-methyltetrazole?
5-[[4-(1-chloropropyl)triazol-1-yl]methyl]-2-methyltetrazole has a molecular weight of 241.69 g/mol, XLogP of 0.54, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(1-chloropropyl)triazol-1-yl]methyl]-2-methyltetrazole is sourced from PubChem (CID 107052793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).