4-(2-chloroethyl)-2H-triazole

C4H6ClN3 — CID 62400655

IUPAC4-(2-chloroethyl)-2H-triazole
SMILESClCCc1cn[nH]n1
InChIInChI=1S/C4H6ClN3/c5-2-1-4-3-6-8-7-4/h3H,1-2H2,(H,6,7,8)
InChIKeyQQPOBJAXTSMBOJ-UHFFFAOYSA-N
MW131.57 g/mol
LogP0.59
Rot. Bonds2

About 4-(2-chloroethyl)-2H-triazole

4-(2-chloroethyl)-2H-triazole (PubChem CID 62400655) has the molecular formula C4H6ClN3 and a molecular weight of 131.57 g/mol. Its IUPAC name is 4-(2-chloroethyl)-2H-triazole.

Molecular Properties

Compound Name4-(2-chloroethyl)-2H-triazole
PubChem CID62400655
Molecular FormulaC4H6ClN3
Molecular Weight131.57 g/mol
Exact Mass131.03
IUPAC Name4-(2-chloroethyl)-2H-triazole
SMILESClCCc1cn[nH]n1
InChIInChI=1S/C4H6ClN3/c5-2-1-4-3-6-8-7-4/h3H,1-2H2,(H,6,7,8)
InChIKeyQQPOBJAXTSMBOJ-UHFFFAOYSA-N
XLogP0.59
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.57
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(2-chloroethyl)-2H-triazole?
The IUPAC name of 4-(2-chloroethyl)-2H-triazole (CID 62400655) is 4-(2-chloroethyl)-2H-triazole.
What is the SMILES notation for 4-(2-chloroethyl)-2H-triazole?
The canonical SMILES for 4-(2-chloroethyl)-2H-triazole is ClCCc1cn[nH]n1.
What is the InChIKey of 4-(2-chloroethyl)-2H-triazole?
The InChIKey is QQPOBJAXTSMBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6ClN3/c5-2-1-4-3-6-8-7-4/h3H,1-2H2,(H,6,7,8).
What are the key properties of 4-(2-chloroethyl)-2H-triazole?
4-(2-chloroethyl)-2H-triazole has a molecular weight of 131.57 g/mol, XLogP of 0.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-2H-triazole is sourced from PubChem (CID 62400655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).