4-(2-chloroethyl)-1-[(4-ethylphenyl)methyl]triazole

C13H16ClN3 — CID 62401767

IUPAC4-(2-chloroethyl)-1-[(4-ethylphenyl)methyl]triazole
SMILESCCc1ccc(Cn2cc(CCCl)nn2)cc1
InChIInChI=1S/C13H16ClN3/c1-2-11-3-5-12(6-4-11)9-17-10-13(7-8-14)15-16-17/h3-6,10H,2,7-9H2,1H3
InChIKeyICVBQVSASHLIKF-UHFFFAOYSA-N
MW249.74 g/mol
LogP2.67
Rot. Bonds5

About 4-(2-chloroethyl)-1-[(4-ethylphenyl)methyl]triazole

4-(2-chloroethyl)-1-[(4-ethylphenyl)methyl]triazole (PubChem CID 62401767) has the molecular formula C13H16ClN3 and a molecular weight of 249.74 g/mol. Its IUPAC name is 4-(2-chloroethyl)-1-[(4-ethylphenyl)methyl]triazole.

Molecular Properties

Compound Name4-(2-chloroethyl)-1-[(4-ethylphenyl)methyl]triazole
PubChem CID62401767
Molecular FormulaC13H16ClN3
Molecular Weight249.74 g/mol
Exact Mass249.10
IUPAC Name4-(2-chloroethyl)-1-[(4-ethylphenyl)methyl]triazole
SMILESCCc1ccc(Cn2cc(CCCl)nn2)cc1
InChIInChI=1S/C13H16ClN3/c1-2-11-3-5-12(6-4-11)9-17-10-13(7-8-14)15-16-17/h3-6,10H,2,7-9H2,1H3
InChIKeyICVBQVSASHLIKF-UHFFFAOYSA-N
XLogP2.67
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 52.67
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-(2-chloroethyl)-1-[(4-ethylphenyl)methyl]triazole?
The IUPAC name of 4-(2-chloroethyl)-1-[(4-ethylphenyl)methyl]triazole (CID 62401767) is 4-(2-chloroethyl)-1-[(4-ethylphenyl)methyl]triazole.
What is the SMILES notation for 4-(2-chloroethyl)-1-[(4-ethylphenyl)methyl]triazole?
The canonical SMILES for 4-(2-chloroethyl)-1-[(4-ethylphenyl)methyl]triazole is CCc1ccc(Cn2cc(CCCl)nn2)cc1.
What is the InChIKey of 4-(2-chloroethyl)-1-[(4-ethylphenyl)methyl]triazole?
The InChIKey is ICVBQVSASHLIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3/c1-2-11-3-5-12(6-4-11)9-17-10-13(7-8-14)15-16-17/h3-6,10H,2,7-9H2,1H3.
What are the key properties of 4-(2-chloroethyl)-1-[(4-ethylphenyl)methyl]triazole?
4-(2-chloroethyl)-1-[(4-ethylphenyl)methyl]triazole has a molecular weight of 249.74 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-1-[(4-ethylphenyl)methyl]triazole is sourced from PubChem (CID 62401767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).