5-[2-(3-cyanopropoxy)-3-methoxyphenyl]-2H-triazole-4-carboxamide

C14H15N5O3 — CID 169403937

IUPAC5-[2-(3-cyanopropoxy)-3-methoxyphenyl]-2H-triazole-4-carboxamide
SMILESCOc1cccc(-c2n[nH]nc2C(N)=O)c1OCCCC#N
InChIInChI=1S/C14H15N5O3/c1-21-10-6-4-5-9(13(10)22-8-3-2-7-15)11-12(14(16)20)18-19-17-11/h4-6H,2-3,8H2,1H3,(H2,16,20)(H,17,18,19)
InChIKeyYJQJHZZZWFUYAJ-UHFFFAOYSA-N
MW301.31 g/mol
LogP1.26
Rot. Bonds7

About 5-[2-(3-cyanopropoxy)-3-methoxyphenyl]-2H-triazole-4-carboxamide

5-[2-(3-cyanopropoxy)-3-methoxyphenyl]-2H-triazole-4-carboxamide (PubChem CID 169403937) has the molecular formula C14H15N5O3 and a molecular weight of 301.31 g/mol. Its IUPAC name is 5-[2-(3-cyanopropoxy)-3-methoxyphenyl]-2H-triazole-4-carboxamide.

Molecular Properties

Compound Name5-[2-(3-cyanopropoxy)-3-methoxyphenyl]-2H-triazole-4-carboxamide
PubChem CID169403937
Molecular FormulaC14H15N5O3
Molecular Weight301.31 g/mol
Exact Mass301.12
IUPAC Name5-[2-(3-cyanopropoxy)-3-methoxyphenyl]-2H-triazole-4-carboxamide
SMILESCOc1cccc(-c2n[nH]nc2C(N)=O)c1OCCCC#N
InChIInChI=1S/C14H15N5O3/c1-21-10-6-4-5-9(13(10)22-8-3-2-7-15)11-12(14(16)20)18-19-17-11/h4-6H,2-3,8H2,1H3,(H2,16,20)(H,17,18,19)
InChIKeyYJQJHZZZWFUYAJ-UHFFFAOYSA-N
XLogP1.26
TPSA126.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-2H-triazole-4-carboxamide
CID 169403698
5-[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2H-triazole-4-carboxamide
CID 169403329
5-[2-[(3-bromophenyl)methoxy]-3-methoxyphenyl]-2H-triazole-4-carboxamide
CID 169403701
5-[5-bromo-2-(3-cyanopropoxy)phenyl]-2H-triazole-4-carboxamide
CID 169403928
ethyl 5-(2-ethoxy-3-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169399469
5-(2,6-dimethoxyphenyl)-2H-triazole-4-carboxamide
CID 169402103
2-amino-4-[2-(3-cyanopropoxy)-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406948
2-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)-6-methoxyphenoxy]propanoic acid
CID 169400503
ethyl 5-[3-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]-2H-triazole-4-carboxylate
CID 169400669
ethyl 5-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169400705
5-(3-bromo-4-fluoro-2-methoxyphenyl)-2H-triazole-4-carboxamide
CID 169404864
5-(2,3-dimethylphenyl)-2H-triazole-4-carboxamide
CID 169402107

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-cyanopropoxy)-3-methoxyphenyl]-2H-triazole-4-carboxamide?
The IUPAC name of 5-[2-(3-cyanopropoxy)-3-methoxyphenyl]-2H-triazole-4-carboxamide (CID 169403937) is 5-[2-(3-cyanopropoxy)-3-methoxyphenyl]-2H-triazole-4-carboxamide.
What is the SMILES notation for 5-[2-(3-cyanopropoxy)-3-methoxyphenyl]-2H-triazole-4-carboxamide?
The canonical SMILES for 5-[2-(3-cyanopropoxy)-3-methoxyphenyl]-2H-triazole-4-carboxamide is COc1cccc(-c2n[nH]nc2C(N)=O)c1OCCCC#N.
What is the InChIKey of 5-[2-(3-cyanopropoxy)-3-methoxyphenyl]-2H-triazole-4-carboxamide?
The InChIKey is YJQJHZZZWFUYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O3/c1-21-10-6-4-5-9(13(10)22-8-3-2-7-15)11-12(14(16)20)18-19-17-11/h4-6H,2-3,8H2,1H3,(H2,16,20)(H,17,18,19).
What are the key properties of 5-[2-(3-cyanopropoxy)-3-methoxyphenyl]-2H-triazole-4-carboxamide?
5-[2-(3-cyanopropoxy)-3-methoxyphenyl]-2H-triazole-4-carboxamide has a molecular weight of 301.31 g/mol, XLogP of 1.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-cyanopropoxy)-3-methoxyphenyl]-2H-triazole-4-carboxamide is sourced from PubChem (CID 169403937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).