4-(chloromethyl)-2-propyltriazole

C6H10ClN3 — CID 22938820

IUPAC4-(chloromethyl)-2-propyltriazole
SMILESCCCn1ncc(CCl)n1
InChIInChI=1S/C6H10ClN3/c1-2-3-10-8-5-6(4-7)9-10/h5H,2-4H2,1H3
InChIKeyZMSPEGZPLRRZTC-UHFFFAOYSA-N
MW159.62 g/mol
LogP1.43
Rot. Bonds3

About 4-(chloromethyl)-2-propyltriazole

4-(chloromethyl)-2-propyltriazole (PubChem CID 22938820) has the molecular formula C6H10ClN3 and a molecular weight of 159.62 g/mol. Its IUPAC name is 4-(chloromethyl)-2-propyltriazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-propyltriazole
PubChem CID22938820
Molecular FormulaC6H10ClN3
Molecular Weight159.62 g/mol
Exact Mass159.06
IUPAC Name4-(chloromethyl)-2-propyltriazole
SMILESCCCn1ncc(CCl)n1
InChIInChI=1S/C6H10ClN3/c1-2-3-10-8-5-6(4-7)9-10/h5H,2-4H2,1H3
InChIKeyZMSPEGZPLRRZTC-UHFFFAOYSA-N
XLogP1.43
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.62
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-2-propyltriazole?
The IUPAC name of 4-(chloromethyl)-2-propyltriazole (CID 22938820) is 4-(chloromethyl)-2-propyltriazole.
What is the SMILES notation for 4-(chloromethyl)-2-propyltriazole?
The canonical SMILES for 4-(chloromethyl)-2-propyltriazole is CCCn1ncc(CCl)n1.
What is the InChIKey of 4-(chloromethyl)-2-propyltriazole?
The InChIKey is ZMSPEGZPLRRZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10ClN3/c1-2-3-10-8-5-6(4-7)9-10/h5H,2-4H2,1H3.
What are the key properties of 4-(chloromethyl)-2-propyltriazole?
4-(chloromethyl)-2-propyltriazole has a molecular weight of 159.62 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-propyltriazole is sourced from PubChem (CID 22938820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).