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

C15H18N4O — CID 14699393

IUPAC2-(2-methoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)pentanenitrile
SMILESCCCC(C#N)(Cn1cncn1)c1ccccc1OC
InChIInChI=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
InChIKeyLBTAUCYPKQBYHI-UHFFFAOYSA-N
MW270.34 g/mol
LogP2.55
Rot. Bonds6

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 Name2-(2-methoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)pentanenitrile
PubChem CID14699393
Molecular FormulaC15H18N4O
Molecular Weight270.34 g/mol
Exact Mass270.15
IUPAC Name2-(2-methoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)pentanenitrile
SMILESCCCC(C#N)(Cn1cncn1)c1ccccc1OC
InChIInChI=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
InChIKeyLBTAUCYPKQBYHI-UHFFFAOYSA-N
XLogP2.55
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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).