5-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]anilino]-2,2-dimethylpentanenitrile

C18H25N5 — CID 75381843

IUPAC5-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]anilino]-2,2-dimethylpentanenitrile
SMILESCc1nc(C)n(Cc2cccc(NCCCC(C)(C)C#N)c2)n1
InChIInChI=1S/C18H25N5/c1-14-21-15(2)23(22-14)12-16-7-5-8-17(11-16)20-10-6-9-18(3,4)13-19/h5,7-8,11,20H,6,9-10,12H2,1-4H3
InChIKeyVDIQXRNTEKZNFG-UHFFFAOYSA-N
MW311.43 g/mol
LogP3.69
Rot. Bonds7

About 5-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]anilino]-2,2-dimethylpentanenitrile

5-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]anilino]-2,2-dimethylpentanenitrile (PubChem CID 75381843) has the molecular formula C18H25N5 and a molecular weight of 311.43 g/mol. Its IUPAC name is 5-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]anilino]-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]anilino]-2,2-dimethylpentanenitrile
PubChem CID75381843
Molecular FormulaC18H25N5
Molecular Weight311.43 g/mol
Exact Mass311.21
IUPAC Name5-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]anilino]-2,2-dimethylpentanenitrile
SMILESCc1nc(C)n(Cc2cccc(NCCCC(C)(C)C#N)c2)n1
InChIInChI=1S/C18H25N5/c1-14-21-15(2)23(22-14)12-16-7-5-8-17(11-16)20-10-6-9-18(3,4)13-19/h5,7-8,11,20H,6,9-10,12H2,1-4H3
InChIKeyVDIQXRNTEKZNFG-UHFFFAOYSA-N
XLogP3.69
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]anilino]-2,2-dimethylpentanenitrile?
The IUPAC name of 5-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]anilino]-2,2-dimethylpentanenitrile (CID 75381843) is 5-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]anilino]-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]anilino]-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]anilino]-2,2-dimethylpentanenitrile is Cc1nc(C)n(Cc2cccc(NCCCC(C)(C)C#N)c2)n1.
What is the InChIKey of 5-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]anilino]-2,2-dimethylpentanenitrile?
The InChIKey is VDIQXRNTEKZNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5/c1-14-21-15(2)23(22-14)12-16-7-5-8-17(11-16)20-10-6-9-18(3,4)13-19/h5,7-8,11,20H,6,9-10,12H2,1-4H3.
What are the key properties of 5-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]anilino]-2,2-dimethylpentanenitrile?
5-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]anilino]-2,2-dimethylpentanenitrile has a molecular weight of 311.43 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]anilino]-2,2-dimethylpentanenitrile is sourced from PubChem (CID 75381843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).