2-(2-methoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)pentanenitrile

C₁₅H₁₈N₄O — CID 14699393

About 2-(2-methoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)pentanenitrile

2-(2-methoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)pentanenitrile (PubChem CID 14699393) has the molecular formula C₁₅H₁₈N₄O and a molecular weight of 270.34 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)pentanenitrile.

Molecular Properties

• Compound Name: 2-(2-methoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)pentanenitrile
• PubChem CID: 14699393
• Molecular Formula: C₁₅H₁₈N₄O
• Molecular Weight: 270.34 g/mol
• Exact Mass: 270.15
• IUPAC Name: 2-(2-methoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)pentanenitrile
• SMILES: CCCC(C#N)(Cn1cncn1)c1ccccc1OC
• InChI: InChI=1S/C15H18N4O/c1-3-8-15(9-16,10-19-12-17-11-18-19)13-6-4-5-7-14(13)20-2/h4-7,11-12H,3,8,10H2,1-2H3
• InChIKey: LBTAUCYPKQBYHI-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 63.73 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	270.34
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)pentanenitrile?

The IUPAC name of 2-(2-methoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)pentanenitrile (CID 14699393) is 2-(2-methoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)pentanenitrile.

What is the SMILES notation for 2-(2-methoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)pentanenitrile?

The canonical SMILES for 2-(2-methoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)pentanenitrile is CCCC(C#N)(Cn1cncn1)c1ccccc1OC.

What is the InChIKey of 2-(2-methoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)pentanenitrile?

The InChIKey is LBTAUCYPKQBYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O/c1-3-8-15(9-16,10-19-12-17-11-18-19)13-6-4-5-7-14(13)20-2/h4-7,11-12H,3,8,10H2,1-2H3.

What are the key properties of 2-(2-methoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)pentanenitrile?

2-(2-methoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)pentanenitrile has a molecular weight of 270.34 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)pentanenitrile is sourced from PubChem (CID 14699393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 14699393 — identifiers, structure, computed properties (public domain)

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