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

C6H8ClN3 — CID 54710783

IUPAC5-(chloromethyl)-3-prop-2-enyl-1H-1,2,4-triazole
SMILESC=CCc1n[nH]c(CCl)n1
InChIInChI=1S/C6H8ClN3/c1-2-3-5-8-6(4-7)10-9-5/h2H,1,3-4H2,(H,8,9,10)
InChIKeyBMCVOQUPKXUSQJ-UHFFFAOYSA-N
MW157.60 g/mol
LogP1.27
Rot. Bonds3

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

5-(chloromethyl)-3-prop-2-enyl-1H-1,2,4-triazole (PubChem CID 54710783) has the molecular formula C6H8ClN3 and a molecular weight of 157.60 g/mol. Its IUPAC name is 5-(chloromethyl)-3-prop-2-enyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(chloromethyl)-3-prop-2-enyl-1H-1,2,4-triazole
PubChem CID54710783
Molecular FormulaC6H8ClN3
Molecular Weight157.60 g/mol
Exact Mass157.04
IUPAC Name5-(chloromethyl)-3-prop-2-enyl-1H-1,2,4-triazole
SMILESC=CCc1n[nH]c(CCl)n1
InChIInChI=1S/C6H8ClN3/c1-2-3-5-8-6(4-7)10-9-5/h2H,1,3-4H2,(H,8,9,10)
InChIKeyBMCVOQUPKXUSQJ-UHFFFAOYSA-N
XLogP1.27
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.60
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5-(chloromethyl)-3-prop-2-enyl-1H-1,2,4-triazole?
The IUPAC name of 5-(chloromethyl)-3-prop-2-enyl-1H-1,2,4-triazole (CID 54710783) is 5-(chloromethyl)-3-prop-2-enyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-(chloromethyl)-3-prop-2-enyl-1H-1,2,4-triazole?
The canonical SMILES for 5-(chloromethyl)-3-prop-2-enyl-1H-1,2,4-triazole is C=CCc1n[nH]c(CCl)n1.
What is the InChIKey of 5-(chloromethyl)-3-prop-2-enyl-1H-1,2,4-triazole?
The InChIKey is BMCVOQUPKXUSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClN3/c1-2-3-5-8-6(4-7)10-9-5/h2H,1,3-4H2,(H,8,9,10).
What are the key properties of 5-(chloromethyl)-3-prop-2-enyl-1H-1,2,4-triazole?
5-(chloromethyl)-3-prop-2-enyl-1H-1,2,4-triazole has a molecular weight of 157.60 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-prop-2-enyl-1H-1,2,4-triazole is sourced from PubChem (CID 54710783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).