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

C7H10ClN7 — CID 107052787

IUPAC5-[[4-(1-chloroethyl)triazol-1-yl]methyl]-2-methyltetrazole
SMILESCC(Cl)c1cn(Cc2nnn(C)n2)nn1
InChIInChI=1S/C7H10ClN7/c1-5(8)6-3-15(13-9-6)4-7-10-12-14(2)11-7/h3,5H,4H2,1-2H3
InChIKeyOHFSLYMQVLIADX-UHFFFAOYSA-N
MW227.66 g/mol
LogP0.15
Rot. Bonds3

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

5-[[4-(1-chloroethyl)triazol-1-yl]methyl]-2-methyltetrazole (PubChem CID 107052787) has the molecular formula C7H10ClN7 and a molecular weight of 227.66 g/mol. Its IUPAC name is 5-[[4-(1-chloroethyl)triazol-1-yl]methyl]-2-methyltetrazole.

Molecular Properties

Compound Name5-[[4-(1-chloroethyl)triazol-1-yl]methyl]-2-methyltetrazole
PubChem CID107052787
Molecular FormulaC7H10ClN7
Molecular Weight227.66 g/mol
Exact Mass227.07
IUPAC Name5-[[4-(1-chloroethyl)triazol-1-yl]methyl]-2-methyltetrazole
SMILESCC(Cl)c1cn(Cc2nnn(C)n2)nn1
InChIInChI=1S/C7H10ClN7/c1-5(8)6-3-15(13-9-6)4-7-10-12-14(2)11-7/h3,5H,4H2,1-2H3
InChIKeyOHFSLYMQVLIADX-UHFFFAOYSA-N
XLogP0.15
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.66
LogP ≤ 50.15
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-chloroethyl)triazol-1-yl]methyl]-2-methyltetrazole?
The IUPAC name of 5-[[4-(1-chloroethyl)triazol-1-yl]methyl]-2-methyltetrazole (CID 107052787) is 5-[[4-(1-chloroethyl)triazol-1-yl]methyl]-2-methyltetrazole.
What is the SMILES notation for 5-[[4-(1-chloroethyl)triazol-1-yl]methyl]-2-methyltetrazole?
The canonical SMILES for 5-[[4-(1-chloroethyl)triazol-1-yl]methyl]-2-methyltetrazole is CC(Cl)c1cn(Cc2nnn(C)n2)nn1.
What is the InChIKey of 5-[[4-(1-chloroethyl)triazol-1-yl]methyl]-2-methyltetrazole?
The InChIKey is OHFSLYMQVLIADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClN7/c1-5(8)6-3-15(13-9-6)4-7-10-12-14(2)11-7/h3,5H,4H2,1-2H3.
What are the key properties of 5-[[4-(1-chloroethyl)triazol-1-yl]methyl]-2-methyltetrazole?
5-[[4-(1-chloroethyl)triazol-1-yl]methyl]-2-methyltetrazole has a molecular weight of 227.66 g/mol, XLogP of 0.15, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(1-chloroethyl)triazol-1-yl]methyl]-2-methyltetrazole is sourced from PubChem (CID 107052787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).