N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-(naphthalen-2-yloxymethyl)thiophene-2-carboxamide

C25H18Cl2N4O2S — CID 19499070

About N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-(naphthalen-2-yloxymethyl)thiophene-2-carboxamide

N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-(naphthalen-2-yloxymethyl)thiophene-2-carboxamide (PubChem CID 19499070) has the molecular formula C25H18Cl2N4O2S and a molecular weight of 509.42 g/mol. Its IUPAC name is N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-(naphthalen-2-yloxymethyl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-(naphthalen-2-yloxymethyl)thiophene-2-carboxamide
• PubChem CID: 19499070
• Molecular Formula: C25H18Cl2N4O2S
• Molecular Weight: 509.42 g/mol
• Exact Mass: 508.05
• IUPAC Name: N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-(naphthalen-2-yloxymethyl)thiophene-2-carboxamide
• SMILES: O=C(Nc1ncn(Cc2c(Cl)cccc2Cl)n1)c1cc(COc2ccc3ccccc3c2)cs1
• InChI: InChI=1S/C25H18Cl2N4O2S/c26-21-6-3-7-22(27)20(21)12-31-15-28-25(30-31)29-24(32)23-10-16(14-34-23)13-33-19-9-8-17-4-1-2-5-18(17)11-19/h1-11,14-15H,12-13H2,(H,29,30,32)
• InChIKey: XEYVJNHHTZNSMK-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.42
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-(naphthalen-2-yloxymethyl)thiophene-2-carboxamide?

The IUPAC name of N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-(naphthalen-2-yloxymethyl)thiophene-2-carboxamide (CID 19499070) is N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-(naphthalen-2-yloxymethyl)thiophene-2-carboxamide.

What is the SMILES notation for N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-(naphthalen-2-yloxymethyl)thiophene-2-carboxamide?

The canonical SMILES for N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-(naphthalen-2-yloxymethyl)thiophene-2-carboxamide is O=C(Nc1ncn(Cc2c(Cl)cccc2Cl)n1)c1cc(COc2ccc3ccccc3c2)cs1.

What is the InChIKey of N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-(naphthalen-2-yloxymethyl)thiophene-2-carboxamide?

The InChIKey is XEYVJNHHTZNSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2N4O2S/c26-21-6-3-7-22(27)20(21)12-31-15-28-25(30-31)29-24(32)23-10-16(14-34-23)13-33-19-9-8-17-4-1-2-5-18(17)11-19/h1-11,14-15H,12-13H2,(H,29,30,32).

What are the key properties of N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-(naphthalen-2-yloxymethyl)thiophene-2-carboxamide?

N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-(naphthalen-2-yloxymethyl)thiophene-2-carboxamide has a molecular weight of 509.42 g/mol, XLogP of 6.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-(naphthalen-2-yloxymethyl)thiophene-2-carboxamide is sourced from PubChem (CID 19499070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).