4-(chloromethyl)-1-(1-ethylpyrazol-3-yl)triazole

C8H10ClN5 — CID 126975389

IUPAC4-(chloromethyl)-1-(1-ethylpyrazol-3-yl)triazole
SMILESCCn1ccc(-n2cc(CCl)nn2)n1
InChIInChI=1S/C8H10ClN5/c1-2-13-4-3-8(11-13)14-6-7(5-9)10-12-14/h3-4,6H,2,5H2,1H3
InChIKeyMUAWXZAFEVYGHT-UHFFFAOYSA-N
MW211.66 g/mol
LogP1.22
Rot. Bonds3

About 4-(chloromethyl)-1-(1-ethylpyrazol-3-yl)triazole

4-(chloromethyl)-1-(1-ethylpyrazol-3-yl)triazole (PubChem CID 126975389) has the molecular formula C8H10ClN5 and a molecular weight of 211.66 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(1-ethylpyrazol-3-yl)triazole.

Molecular Properties

Compound Name4-(chloromethyl)-1-(1-ethylpyrazol-3-yl)triazole
PubChem CID126975389
Molecular FormulaC8H10ClN5
Molecular Weight211.66 g/mol
Exact Mass211.06
IUPAC Name4-(chloromethyl)-1-(1-ethylpyrazol-3-yl)triazole
SMILESCCn1ccc(-n2cc(CCl)nn2)n1
InChIInChI=1S/C8H10ClN5/c1-2-13-4-3-8(11-13)14-6-7(5-9)10-12-14/h3-4,6H,2,5H2,1H3
InChIKeyMUAWXZAFEVYGHT-UHFFFAOYSA-N
XLogP1.22
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.66
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-(chloromethyl)-1-(1-ethylpyrazol-3-yl)triazole?
The IUPAC name of 4-(chloromethyl)-1-(1-ethylpyrazol-3-yl)triazole (CID 126975389) is 4-(chloromethyl)-1-(1-ethylpyrazol-3-yl)triazole.
What is the SMILES notation for 4-(chloromethyl)-1-(1-ethylpyrazol-3-yl)triazole?
The canonical SMILES for 4-(chloromethyl)-1-(1-ethylpyrazol-3-yl)triazole is CCn1ccc(-n2cc(CCl)nn2)n1.
What is the InChIKey of 4-(chloromethyl)-1-(1-ethylpyrazol-3-yl)triazole?
The InChIKey is MUAWXZAFEVYGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN5/c1-2-13-4-3-8(11-13)14-6-7(5-9)10-12-14/h3-4,6H,2,5H2,1H3.
What are the key properties of 4-(chloromethyl)-1-(1-ethylpyrazol-3-yl)triazole?
4-(chloromethyl)-1-(1-ethylpyrazol-3-yl)triazole has a molecular weight of 211.66 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(1-ethylpyrazol-3-yl)triazole is sourced from PubChem (CID 126975389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).