5-(chloromethyl)-1-(1-methylpyrazol-4-yl)tetrazole

C6H7ClN6 — CID 79779123

IUPAC5-(chloromethyl)-1-(1-methylpyrazol-4-yl)tetrazole
SMILESCn1cc(-n2nnnc2CCl)cn1
InChIInChI=1S/C6H7ClN6/c1-12-4-5(3-8-12)13-6(2-7)9-10-11-13/h3-4H,2H2,1H3
InChIKeyYFZKILAGGNCFML-UHFFFAOYSA-N
MW198.62 g/mol
LogP0.13
Rot. Bonds2

About 5-(chloromethyl)-1-(1-methylpyrazol-4-yl)tetrazole

5-(chloromethyl)-1-(1-methylpyrazol-4-yl)tetrazole (PubChem CID 79779123) has the molecular formula C6H7ClN6 and a molecular weight of 198.62 g/mol. Its IUPAC name is 5-(chloromethyl)-1-(1-methylpyrazol-4-yl)tetrazole.

Molecular Properties

Compound Name5-(chloromethyl)-1-(1-methylpyrazol-4-yl)tetrazole
PubChem CID79779123
Molecular FormulaC6H7ClN6
Molecular Weight198.62 g/mol
Exact Mass198.04
IUPAC Name5-(chloromethyl)-1-(1-methylpyrazol-4-yl)tetrazole
SMILESCn1cc(-n2nnnc2CCl)cn1
InChIInChI=1S/C6H7ClN6/c1-12-4-5(3-8-12)13-6(2-7)9-10-11-13/h3-4H,2H2,1H3
InChIKeyYFZKILAGGNCFML-UHFFFAOYSA-N
XLogP0.13
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.62
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(chloromethyl)-1-(1-methylpyrazol-4-yl)tetrazole?
The IUPAC name of 5-(chloromethyl)-1-(1-methylpyrazol-4-yl)tetrazole (CID 79779123) is 5-(chloromethyl)-1-(1-methylpyrazol-4-yl)tetrazole.
What is the SMILES notation for 5-(chloromethyl)-1-(1-methylpyrazol-4-yl)tetrazole?
The canonical SMILES for 5-(chloromethyl)-1-(1-methylpyrazol-4-yl)tetrazole is Cn1cc(-n2nnnc2CCl)cn1.
What is the InChIKey of 5-(chloromethyl)-1-(1-methylpyrazol-4-yl)tetrazole?
The InChIKey is YFZKILAGGNCFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClN6/c1-12-4-5(3-8-12)13-6(2-7)9-10-11-13/h3-4H,2H2,1H3.
What are the key properties of 5-(chloromethyl)-1-(1-methylpyrazol-4-yl)tetrazole?
5-(chloromethyl)-1-(1-methylpyrazol-4-yl)tetrazole has a molecular weight of 198.62 g/mol, XLogP of 0.13, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1-(1-methylpyrazol-4-yl)tetrazole is sourced from PubChem (CID 79779123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).