3-(chloromethyl)-4-methyl-5-prop-2-enyl-1,2,4-triazole

C7H10ClN3 — CID 23462210

IUPAC3-(chloromethyl)-4-methyl-5-prop-2-enyl-1,2,4-triazole
SMILESC=CCc1nnc(CCl)n1C
InChIInChI=1S/C7H10ClN3/c1-3-4-6-9-10-7(5-8)11(6)2/h3H,1,4-5H2,2H3
InChIKeyBHQFISHRXXRIFH-UHFFFAOYSA-N
MW171.63 g/mol
LogP1.28
Rot. Bonds3

About 3-(chloromethyl)-4-methyl-5-prop-2-enyl-1,2,4-triazole

3-(chloromethyl)-4-methyl-5-prop-2-enyl-1,2,4-triazole (PubChem CID 23462210) has the molecular formula C7H10ClN3 and a molecular weight of 171.63 g/mol. Its IUPAC name is 3-(chloromethyl)-4-methyl-5-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-4-methyl-5-prop-2-enyl-1,2,4-triazole
PubChem CID23462210
Molecular FormulaC7H10ClN3
Molecular Weight171.63 g/mol
Exact Mass171.06
IUPAC Name3-(chloromethyl)-4-methyl-5-prop-2-enyl-1,2,4-triazole
SMILESC=CCc1nnc(CCl)n1C
InChIInChI=1S/C7H10ClN3/c1-3-4-6-9-10-7(5-8)11(6)2/h3H,1,4-5H2,2H3
InChIKeyBHQFISHRXXRIFH-UHFFFAOYSA-N
XLogP1.28
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.63
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4-methyl-5-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-4-methyl-5-prop-2-enyl-1,2,4-triazole (CID 23462210) is 3-(chloromethyl)-4-methyl-5-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-4-methyl-5-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-4-methyl-5-prop-2-enyl-1,2,4-triazole is C=CCc1nnc(CCl)n1C.
What is the InChIKey of 3-(chloromethyl)-4-methyl-5-prop-2-enyl-1,2,4-triazole?
The InChIKey is BHQFISHRXXRIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClN3/c1-3-4-6-9-10-7(5-8)11(6)2/h3H,1,4-5H2,2H3.
What are the key properties of 3-(chloromethyl)-4-methyl-5-prop-2-enyl-1,2,4-triazole?
3-(chloromethyl)-4-methyl-5-prop-2-enyl-1,2,4-triazole has a molecular weight of 171.63 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-methyl-5-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 23462210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).