[4-(5-cyano-2H-triazol-4-yl)phenyl] 3,3-dimethylbutanoate

C15H16N4O2 — CID 6409695

IUPAC[4-(5-cyano-2H-triazol-4-yl)phenyl] 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)Oc1ccc(-c2n[nH]nc2C#N)cc1
InChIInChI=1S/C15H16N4O2/c1-15(2,3)8-13(20)21-11-6-4-10(5-7-11)14-12(9-16)17-19-18-14/h4-7H,8H2,1-3H3,(H,17,18,19)
InChIKeyYYZXOEWHBMVMOJ-UHFFFAOYSA-N
MW284.32 g/mol
LogP2.68
Rot. Bonds3

About [4-(5-cyano-2H-triazol-4-yl)phenyl] 3,3-dimethylbutanoate

[4-(5-cyano-2H-triazol-4-yl)phenyl] 3,3-dimethylbutanoate (PubChem CID 6409695) has the molecular formula C15H16N4O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is [4-(5-cyano-2H-triazol-4-yl)phenyl] 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[4-(5-cyano-2H-triazol-4-yl)phenyl] 3,3-dimethylbutanoate
PubChem CID6409695
Molecular FormulaC15H16N4O2
Molecular Weight284.32 g/mol
Exact Mass284.13
IUPAC Name[4-(5-cyano-2H-triazol-4-yl)phenyl] 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)Oc1ccc(-c2n[nH]nc2C#N)cc1
InChIInChI=1S/C15H16N4O2/c1-15(2,3)8-13(20)21-11-6-4-10(5-7-11)14-12(9-16)17-19-18-14/h4-7H,8H2,1-3H3,(H,17,18,19)
InChIKeyYYZXOEWHBMVMOJ-UHFFFAOYSA-N
XLogP2.68
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3-phenoxylphenyl)-5-cyano-2H-1,2,3-triazole
CID 16216595
5-(4-Methoxyphenyl)-2H-1,2,3-triazole-4-carbonitrile
CID 5076757
4-[4-(trifluoromethoxy)phenyl]-1H-1,2,3-triazole-5-carbonitrile
CID 6418292
4-(4-fluoro-3-phenoxylphenyl)-5-cyano-2H-1,2,3-triazole
CID 44437849
3-[5-(4-methoxyphenyl)-2H-triazol-4-yl]-5,5-dimethylcyclohex-2-en-1-one
CID 46904793
4-(3-phenoxyphenyl)-1H-1,2,3-triazole-5-carbonitrile
CID 6411993
5-[4-[3-(trifluoromethyl)phenoxy]phenyl]-2H-triazole-4-carbonitrile
CID 122477753
5-[4-(4,4-difluorocyclohexyl)oxyphenyl]-2H-triazole-4-carbonitrile
CID 122478179
5-[3-(trifluoromethyl)-4-[(2E,4E)-4-(trifluoromethyl)hexa-2,4-dien-2-yl]oxyphenyl]-2H-triazole-4-carbonitrile
CID 170147359
2-[5-(4-methoxyphenyl)-2H-triazol-4-yl]benzonitrile
CID 45028959
5-(4-octoxyphenyl)-2H-triazole-4-carbonitrile
CID 57457117
4-[4-(5-cyano-2H-triazol-4-yl)phenoxy]butanoic acid
CID 57457122

Frequently Asked Questions

What is the IUPAC name of [4-(5-cyano-2H-triazol-4-yl)phenyl] 3,3-dimethylbutanoate?
The IUPAC name of [4-(5-cyano-2H-triazol-4-yl)phenyl] 3,3-dimethylbutanoate (CID 6409695) is [4-(5-cyano-2H-triazol-4-yl)phenyl] 3,3-dimethylbutanoate.
What is the SMILES notation for [4-(5-cyano-2H-triazol-4-yl)phenyl] 3,3-dimethylbutanoate?
The canonical SMILES for [4-(5-cyano-2H-triazol-4-yl)phenyl] 3,3-dimethylbutanoate is CC(C)(C)CC(=O)Oc1ccc(-c2n[nH]nc2C#N)cc1.
What is the InChIKey of [4-(5-cyano-2H-triazol-4-yl)phenyl] 3,3-dimethylbutanoate?
The InChIKey is YYZXOEWHBMVMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2/c1-15(2,3)8-13(20)21-11-6-4-10(5-7-11)14-12(9-16)17-19-18-14/h4-7H,8H2,1-3H3,(H,17,18,19).
What are the key properties of [4-(5-cyano-2H-triazol-4-yl)phenyl] 3,3-dimethylbutanoate?
[4-(5-cyano-2H-triazol-4-yl)phenyl] 3,3-dimethylbutanoate has a molecular weight of 284.32 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-cyano-2H-triazol-4-yl)phenyl] 3,3-dimethylbutanoate is sourced from PubChem (CID 6409695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).