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

C16H20N4O — CID 14699394

IUPAC2-(2-methoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile
SMILESCCCCC(C#N)(Cn1cncn1)c1ccccc1OC
InChIInChI=1S/C16H20N4O/c1-3-4-9-16(10-17,11-20-13-18-12-19-20)14-7-5-6-8-15(14)21-2/h5-8,12-13H,3-4,9,11H2,1-2H3
InChIKeyHRVMTBFBTHMNEH-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.94
Rot. Bonds7

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

2-(2-methoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile (PubChem CID 14699394) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile.

Molecular Properties

Compound Name2-(2-methoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile
PubChem CID14699394
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name2-(2-methoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile
SMILESCCCCC(C#N)(Cn1cncn1)c1ccccc1OC
InChIInChI=1S/C16H20N4O/c1-3-4-9-16(10-17,11-20-13-18-12-19-20)14-7-5-6-8-15(14)21-2/h5-8,12-13H,3-4,9,11H2,1-2H3
InChIKeyHRVMTBFBTHMNEH-UHFFFAOYSA-N
XLogP2.94
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.94
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)hexanenitrile?
The IUPAC name of 2-(2-methoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile (CID 14699394) is 2-(2-methoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile.
What is the SMILES notation for 2-(2-methoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile?
The canonical SMILES for 2-(2-methoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile is CCCCC(C#N)(Cn1cncn1)c1ccccc1OC.
What is the InChIKey of 2-(2-methoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile?
The InChIKey is HRVMTBFBTHMNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c1-3-4-9-16(10-17,11-20-13-18-12-19-20)14-7-5-6-8-15(14)21-2/h5-8,12-13H,3-4,9,11H2,1-2H3.
What are the key properties of 2-(2-methoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile?
2-(2-methoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile has a molecular weight of 284.36 g/mol, XLogP of 2.94, 7 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)hexanenitrile is sourced from PubChem (CID 14699394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).