5-[[5-(1-chloroethyl)triazol-1-yl]methyl]-2H-tetrazole

C6H8ClN7 — CID 130590062

IUPAC5-[[5-(1-chloroethyl)triazol-1-yl]methyl]-2H-tetrazole
SMILESCC(Cl)c1cnnn1Cc1nn[nH]n1
InChIInChI=1S/C6H8ClN7/c1-4(7)5-2-8-13-14(5)3-6-9-11-12-10-6/h2,4H,3H2,1H3,(H,9,10,11,12)
InChIKeyMKPFDFJMJOQHRT-UHFFFAOYSA-N
MW213.63 g/mol
LogP0.14
Rot. Bonds3

About 5-[[5-(1-chloroethyl)triazol-1-yl]methyl]-2H-tetrazole

5-[[5-(1-chloroethyl)triazol-1-yl]methyl]-2H-tetrazole (PubChem CID 130590062) has the molecular formula C6H8ClN7 and a molecular weight of 213.63 g/mol. Its IUPAC name is 5-[[5-(1-chloroethyl)triazol-1-yl]methyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[[5-(1-chloroethyl)triazol-1-yl]methyl]-2H-tetrazole
PubChem CID130590062
Molecular FormulaC6H8ClN7
Molecular Weight213.63 g/mol
Exact Mass213.05
IUPAC Name5-[[5-(1-chloroethyl)triazol-1-yl]methyl]-2H-tetrazole
SMILESCC(Cl)c1cnnn1Cc1nn[nH]n1
InChIInChI=1S/C6H8ClN7/c1-4(7)5-2-8-13-14(5)3-6-9-11-12-10-6/h2,4H,3H2,1H3,(H,9,10,11,12)
InChIKeyMKPFDFJMJOQHRT-UHFFFAOYSA-N
XLogP0.14
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.63
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[[5-(1-chloroethyl)triazol-1-yl]methyl]-2H-tetrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(1-chloroethyl)triazol-1-yl]methyl]-2H-tetrazole?
The IUPAC name of 5-[[5-(1-chloroethyl)triazol-1-yl]methyl]-2H-tetrazole (CID 130590062) is 5-[[5-(1-chloroethyl)triazol-1-yl]methyl]-2H-tetrazole.
What is the SMILES notation for 5-[[5-(1-chloroethyl)triazol-1-yl]methyl]-2H-tetrazole?
The canonical SMILES for 5-[[5-(1-chloroethyl)triazol-1-yl]methyl]-2H-tetrazole is CC(Cl)c1cnnn1Cc1nn[nH]n1.
What is the InChIKey of 5-[[5-(1-chloroethyl)triazol-1-yl]methyl]-2H-tetrazole?
The InChIKey is MKPFDFJMJOQHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClN7/c1-4(7)5-2-8-13-14(5)3-6-9-11-12-10-6/h2,4H,3H2,1H3,(H,9,10,11,12).
What are the key properties of 5-[[5-(1-chloroethyl)triazol-1-yl]methyl]-2H-tetrazole?
5-[[5-(1-chloroethyl)triazol-1-yl]methyl]-2H-tetrazole has a molecular weight of 213.63 g/mol, XLogP of 0.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(1-chloroethyl)triazol-1-yl]methyl]-2H-tetrazole is sourced from PubChem (CID 130590062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).