4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile;2-propylpentanoic acid

C25H27N5O2 — CID 44514426

IUPAC4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile;2-propylpentanoic acid
SMILESCCCC(CCC)C(=O)O.N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1
InChIInChI=1S/C17H11N5.C8H16O2/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16;1-3-5-7(6-4-2)8(9)10/h1-8,11-12,17H;7H,3-6H2,1-2H3,(H,9,10)
InChIKeyOMOMEPFVNAHKNS-UHFFFAOYSA-N
MW429.52 g/mol
LogP4.95
Rot. Bonds8

About 4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile;2-propylpentanoic acid

4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile;2-propylpentanoic acid (PubChem CID 44514426) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is 4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile;2-propylpentanoic acid.

Molecular Properties

Compound Name4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile;2-propylpentanoic acid
PubChem CID44514426
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC Name4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile;2-propylpentanoic acid
SMILESCCCC(CCC)C(=O)O.N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1
InChIInChI=1S/C17H11N5.C8H16O2/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16;1-3-5-7(6-4-2)8(9)10/h1-8,11-12,17H;7H,3-6H2,1-2H3,(H,9,10)
InChIKeyOMOMEPFVNAHKNS-UHFFFAOYSA-N
XLogP4.95
TPSA115.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile;2-propylpentanoic acid?
The IUPAC name of 4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile;2-propylpentanoic acid (CID 44514426) is 4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile;2-propylpentanoic acid.
What is the SMILES notation for 4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile;2-propylpentanoic acid?
The canonical SMILES for 4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile;2-propylpentanoic acid is CCCC(CCC)C(=O)O.N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1.
What is the InChIKey of 4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile;2-propylpentanoic acid?
The InChIKey is OMOMEPFVNAHKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N5.C8H16O2/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16;1-3-5-7(6-4-2)8(9)10/h1-8,11-12,17H;7H,3-6H2,1-2H3,(H,9,10).
What are the key properties of 4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile;2-propylpentanoic acid?
4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile;2-propylpentanoic acid has a molecular weight of 429.52 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile;2-propylpentanoic acid is sourced from PubChem (CID 44514426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).