3-(2,3-dichlorophenyl)-4-(1-phenylethyl)-1,2,4-triazole

C16H13Cl2N3 — CID 16678388

IUPAC3-(2,3-dichlorophenyl)-4-(1-phenylethyl)-1,2,4-triazole
SMILESCC(c1ccccc1)n1cnnc1-c1cccc(Cl)c1Cl
InChIInChI=1S/C16H13Cl2N3/c1-11(12-6-3-2-4-7-12)21-10-19-20-16(21)13-8-5-9-14(17)15(13)18/h2-11H,1H3
InChIKeyNJTYIEGTHYCFOZ-UHFFFAOYSA-N
MW318.21 g/mol
LogP4.86
Rot. Bonds3

About 3-(2,3-dichlorophenyl)-4-(1-phenylethyl)-1,2,4-triazole

3-(2,3-dichlorophenyl)-4-(1-phenylethyl)-1,2,4-triazole (PubChem CID 16678388) has the molecular formula C16H13Cl2N3 and a molecular weight of 318.21 g/mol. Its IUPAC name is 3-(2,3-dichlorophenyl)-4-(1-phenylethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(2,3-dichlorophenyl)-4-(1-phenylethyl)-1,2,4-triazole
PubChem CID16678388
Molecular FormulaC16H13Cl2N3
Molecular Weight318.21 g/mol
Exact Mass317.05
IUPAC Name3-(2,3-dichlorophenyl)-4-(1-phenylethyl)-1,2,4-triazole
SMILESCC(c1ccccc1)n1cnnc1-c1cccc(Cl)c1Cl
InChIInChI=1S/C16H13Cl2N3/c1-11(12-6-3-2-4-7-12)21-10-19-20-16(21)13-8-5-9-14(17)15(13)18/h2-11H,1H3
InChIKeyNJTYIEGTHYCFOZ-UHFFFAOYSA-N
XLogP4.86
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.21
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dichlorophenyl)-4-(1-phenylethyl)-1,2,4-triazole?
The IUPAC name of 3-(2,3-dichlorophenyl)-4-(1-phenylethyl)-1,2,4-triazole (CID 16678388) is 3-(2,3-dichlorophenyl)-4-(1-phenylethyl)-1,2,4-triazole.
What is the SMILES notation for 3-(2,3-dichlorophenyl)-4-(1-phenylethyl)-1,2,4-triazole?
The canonical SMILES for 3-(2,3-dichlorophenyl)-4-(1-phenylethyl)-1,2,4-triazole is CC(c1ccccc1)n1cnnc1-c1cccc(Cl)c1Cl.
What is the InChIKey of 3-(2,3-dichlorophenyl)-4-(1-phenylethyl)-1,2,4-triazole?
The InChIKey is NJTYIEGTHYCFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N3/c1-11(12-6-3-2-4-7-12)21-10-19-20-16(21)13-8-5-9-14(17)15(13)18/h2-11H,1H3.
What are the key properties of 3-(2,3-dichlorophenyl)-4-(1-phenylethyl)-1,2,4-triazole?
3-(2,3-dichlorophenyl)-4-(1-phenylethyl)-1,2,4-triazole has a molecular weight of 318.21 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dichlorophenyl)-4-(1-phenylethyl)-1,2,4-triazole is sourced from PubChem (CID 16678388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).