3-(2,3-dichlorophenyl)-4-(naphthalen-1-ylmethyl)-1,2,4-triazole

C19H13Cl2N3 — CID 16678694

IUPAC3-(2,3-dichlorophenyl)-4-(naphthalen-1-ylmethyl)-1,2,4-triazole
SMILESClc1cccc(-c2nncn2Cc2cccc3ccccc23)c1Cl
InChIInChI=1S/C19H13Cl2N3/c20-17-10-4-9-16(18(17)21)19-23-22-12-24(19)11-14-7-3-6-13-5-1-2-8-15(13)14/h1-10,12H,11H2
InChIKeyIQWPGHVLMKJIRT-UHFFFAOYSA-N
MW354.24 g/mol
LogP5.45
Rot. Bonds3

About 3-(2,3-dichlorophenyl)-4-(naphthalen-1-ylmethyl)-1,2,4-triazole

3-(2,3-dichlorophenyl)-4-(naphthalen-1-ylmethyl)-1,2,4-triazole (PubChem CID 16678694) has the molecular formula C19H13Cl2N3 and a molecular weight of 354.24 g/mol. Its IUPAC name is 3-(2,3-dichlorophenyl)-4-(naphthalen-1-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(2,3-dichlorophenyl)-4-(naphthalen-1-ylmethyl)-1,2,4-triazole
PubChem CID16678694
Molecular FormulaC19H13Cl2N3
Molecular Weight354.24 g/mol
Exact Mass353.05
IUPAC Name3-(2,3-dichlorophenyl)-4-(naphthalen-1-ylmethyl)-1,2,4-triazole
SMILESClc1cccc(-c2nncn2Cc2cccc3ccccc23)c1Cl
InChIInChI=1S/C19H13Cl2N3/c20-17-10-4-9-16(18(17)21)19-23-22-12-24(19)11-14-7-3-6-13-5-1-2-8-15(13)14/h1-10,12H,11H2
InChIKeyIQWPGHVLMKJIRT-UHFFFAOYSA-N
XLogP5.45
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.24
LogP ≤ 55.45
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-(naphthalen-1-ylmethyl)-1,2,4-triazole?
The IUPAC name of 3-(2,3-dichlorophenyl)-4-(naphthalen-1-ylmethyl)-1,2,4-triazole (CID 16678694) is 3-(2,3-dichlorophenyl)-4-(naphthalen-1-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 3-(2,3-dichlorophenyl)-4-(naphthalen-1-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 3-(2,3-dichlorophenyl)-4-(naphthalen-1-ylmethyl)-1,2,4-triazole is Clc1cccc(-c2nncn2Cc2cccc3ccccc23)c1Cl.
What is the InChIKey of 3-(2,3-dichlorophenyl)-4-(naphthalen-1-ylmethyl)-1,2,4-triazole?
The InChIKey is IQWPGHVLMKJIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2N3/c20-17-10-4-9-16(18(17)21)19-23-22-12-24(19)11-14-7-3-6-13-5-1-2-8-15(13)14/h1-10,12H,11H2.
What are the key properties of 3-(2,3-dichlorophenyl)-4-(naphthalen-1-ylmethyl)-1,2,4-triazole?
3-(2,3-dichlorophenyl)-4-(naphthalen-1-ylmethyl)-1,2,4-triazole has a molecular weight of 354.24 g/mol, XLogP of 5.45, 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-(naphthalen-1-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 16678694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).