3,4-dichloro-N-[2-[1-(naphthalen-2-ylmethyl)triazol-4-yl]propan-2-yl]benzamide

C23H20Cl2N4O — CID 167374122

IUPAC3,4-dichloro-N-[2-[1-(naphthalen-2-ylmethyl)triazol-4-yl]propan-2-yl]benzamide
SMILESCC(C)(NC(=O)c1ccc(Cl)c(Cl)c1)c1cn(Cc2ccc3ccccc3c2)nn1
InChIInChI=1S/C23H20Cl2N4O/c1-23(2,26-22(30)18-9-10-19(24)20(25)12-18)21-14-29(28-27-21)13-15-7-8-16-5-3-4-6-17(16)11-15/h3-12,14H,13H2,1-2H3,(H,26,30)
InChIKeyWLHFLJNXQYRREV-UHFFFAOYSA-N
MW439.35 g/mol
LogP5.45
Rot. Bonds5

About 3,4-dichloro-N-[2-[1-(naphthalen-2-ylmethyl)triazol-4-yl]propan-2-yl]benzamide

3,4-dichloro-N-[2-[1-(naphthalen-2-ylmethyl)triazol-4-yl]propan-2-yl]benzamide (PubChem CID 167374122) has the molecular formula C23H20Cl2N4O and a molecular weight of 439.35 g/mol. Its IUPAC name is 3,4-dichloro-N-[2-[1-(naphthalen-2-ylmethyl)triazol-4-yl]propan-2-yl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[2-[1-(naphthalen-2-ylmethyl)triazol-4-yl]propan-2-yl]benzamide
PubChem CID167374122
Molecular FormulaC23H20Cl2N4O
Molecular Weight439.35 g/mol
Exact Mass438.10
IUPAC Name3,4-dichloro-N-[2-[1-(naphthalen-2-ylmethyl)triazol-4-yl]propan-2-yl]benzamide
SMILESCC(C)(NC(=O)c1ccc(Cl)c(Cl)c1)c1cn(Cc2ccc3ccccc3c2)nn1
InChIInChI=1S/C23H20Cl2N4O/c1-23(2,26-22(30)18-9-10-19(24)20(25)12-18)21-14-29(28-27-21)13-15-7-8-16-5-3-4-6-17(16)11-15/h3-12,14H,13H2,1-2H3,(H,26,30)
InChIKeyWLHFLJNXQYRREV-UHFFFAOYSA-N
XLogP5.45
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.35
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[2-[1-(naphthalen-2-ylmethyl)triazol-4-yl]propan-2-yl]benzamide?
The IUPAC name of 3,4-dichloro-N-[2-[1-(naphthalen-2-ylmethyl)triazol-4-yl]propan-2-yl]benzamide (CID 167374122) is 3,4-dichloro-N-[2-[1-(naphthalen-2-ylmethyl)triazol-4-yl]propan-2-yl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[2-[1-(naphthalen-2-ylmethyl)triazol-4-yl]propan-2-yl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[2-[1-(naphthalen-2-ylmethyl)triazol-4-yl]propan-2-yl]benzamide is CC(C)(NC(=O)c1ccc(Cl)c(Cl)c1)c1cn(Cc2ccc3ccccc3c2)nn1.
What is the InChIKey of 3,4-dichloro-N-[2-[1-(naphthalen-2-ylmethyl)triazol-4-yl]propan-2-yl]benzamide?
The InChIKey is WLHFLJNXQYRREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N4O/c1-23(2,26-22(30)18-9-10-19(24)20(25)12-18)21-14-29(28-27-21)13-15-7-8-16-5-3-4-6-17(16)11-15/h3-12,14H,13H2,1-2H3,(H,26,30).
What are the key properties of 3,4-dichloro-N-[2-[1-(naphthalen-2-ylmethyl)triazol-4-yl]propan-2-yl]benzamide?
3,4-dichloro-N-[2-[1-(naphthalen-2-ylmethyl)triazol-4-yl]propan-2-yl]benzamide has a molecular weight of 439.35 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[2-[1-(naphthalen-2-ylmethyl)triazol-4-yl]propan-2-yl]benzamide is sourced from PubChem (CID 167374122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).