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

C6H8ClN7 — CID 107052777

IUPAC5-[[4-(chloromethyl)triazol-1-yl]methyl]-2-methyltetrazole
SMILESCn1nnc(Cn2cc(CCl)nn2)n1
InChIInChI=1S/C6H8ClN7/c1-13-10-6(9-11-13)4-14-3-5(2-7)8-12-14/h3H,2,4H2,1H3
InChIKeyVLECXBYJCKTRDX-UHFFFAOYSA-N
MW213.63 g/mol
LogP-0.41
Rot. Bonds3

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

5-[[4-(chloromethyl)triazol-1-yl]methyl]-2-methyltetrazole (PubChem CID 107052777) has the molecular formula C6H8ClN7 and a molecular weight of 213.63 g/mol. Its IUPAC name is 5-[[4-(chloromethyl)triazol-1-yl]methyl]-2-methyltetrazole.

Molecular Properties

Compound Name5-[[4-(chloromethyl)triazol-1-yl]methyl]-2-methyltetrazole
PubChem CID107052777
Molecular FormulaC6H8ClN7
Molecular Weight213.63 g/mol
Exact Mass213.05
IUPAC Name5-[[4-(chloromethyl)triazol-1-yl]methyl]-2-methyltetrazole
SMILESCn1nnc(Cn2cc(CCl)nn2)n1
InChIInChI=1S/C6H8ClN7/c1-13-10-6(9-11-13)4-14-3-5(2-7)8-12-14/h3H,2,4H2,1H3
InChIKeyVLECXBYJCKTRDX-UHFFFAOYSA-N
XLogP-0.41
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.63
LogP ≤ 5-0.41
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-(chloromethyl)triazol-1-yl]methyl]-2-methyltetrazole?
The IUPAC name of 5-[[4-(chloromethyl)triazol-1-yl]methyl]-2-methyltetrazole (CID 107052777) is 5-[[4-(chloromethyl)triazol-1-yl]methyl]-2-methyltetrazole.
What is the SMILES notation for 5-[[4-(chloromethyl)triazol-1-yl]methyl]-2-methyltetrazole?
The canonical SMILES for 5-[[4-(chloromethyl)triazol-1-yl]methyl]-2-methyltetrazole is Cn1nnc(Cn2cc(CCl)nn2)n1.
What is the InChIKey of 5-[[4-(chloromethyl)triazol-1-yl]methyl]-2-methyltetrazole?
The InChIKey is VLECXBYJCKTRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClN7/c1-13-10-6(9-11-13)4-14-3-5(2-7)8-12-14/h3H,2,4H2,1H3.
What are the key properties of 5-[[4-(chloromethyl)triazol-1-yl]methyl]-2-methyltetrazole?
5-[[4-(chloromethyl)triazol-1-yl]methyl]-2-methyltetrazole has a molecular weight of 213.63 g/mol, XLogP of -0.41, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(chloromethyl)triazol-1-yl]methyl]-2-methyltetrazole is sourced from PubChem (CID 107052777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).