4-(4-cyano-2-methoxyphenoxy)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]butanamide

C21H21N5O3 — CID 55795593

IUPAC4-(4-cyano-2-methoxyphenoxy)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]butanamide
SMILESCOc1cc(C#N)ccc1OCCCC(=O)NCc1ccc(-n2cncn2)cc1
InChIInChI=1S/C21H21N5O3/c1-28-20-11-17(12-22)6-9-19(20)29-10-2-3-21(27)24-13-16-4-7-18(8-5-16)26-15-23-14-25-26/h4-9,11,14-15H,2-3,10,13H2,1H3,(H,24,27)
InChIKeyDCJZRKRKAQELCM-UHFFFAOYSA-N
MW391.43 g/mol
LogP2.62
Rot. Bonds9

About 4-(4-cyano-2-methoxyphenoxy)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]butanamide

4-(4-cyano-2-methoxyphenoxy)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]butanamide (PubChem CID 55795593) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is 4-(4-cyano-2-methoxyphenoxy)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name4-(4-cyano-2-methoxyphenoxy)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]butanamide
PubChem CID55795593
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name4-(4-cyano-2-methoxyphenoxy)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]butanamide
SMILESCOc1cc(C#N)ccc1OCCCC(=O)NCc1ccc(-n2cncn2)cc1
InChIInChI=1S/C21H21N5O3/c1-28-20-11-17(12-22)6-9-19(20)29-10-2-3-21(27)24-13-16-4-7-18(8-5-16)26-15-23-14-25-26/h4-9,11,14-15H,2-3,10,13H2,1H3,(H,24,27)
InChIKeyDCJZRKRKAQELCM-UHFFFAOYSA-N
XLogP2.62
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(4-cyano-2-methoxyphenoxy)-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]butanamide
CID 55718903
4-(4-cyano-2-methoxyphenoxy)-N-(1-phenylpyrazol-4-yl)butanamide
CID 60590949
4-(4-cyano-2-methoxyphenoxy)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)butanamide
CID 46469598
7-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]heptanamide
CID 119866354
4-(4-cyano-2-methoxyphenoxy)-N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]butanamide
CID 55758533
4-(4-cyano-2-methoxyphenoxy)-N-[[3-(furan-2-ylmethoxymethyl)phenyl]methyl]butanamide
CID 46470544
3-fluoro-4-methoxy-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide
CID 86992268
3-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide;hydrochloride
CID 119295872
2-(4-cyano-2-methoxyphenoxy)-N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]acetamide
CID 55783641
4-[4-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-4-oxobutoxy]-3-methoxybenzonitrile
CID 46471092
N-[3-[[4-(4-cyano-2-methoxyphenoxy)butanoylamino]methyl]phenyl]-3-fluorobenzamide
CID 55894063
4-(4-cyano-2-methoxyphenoxy)-N-(6-methoxy-3-pyridinyl)butanamide
CID 46484895

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-2-methoxyphenoxy)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]butanamide?
The IUPAC name of 4-(4-cyano-2-methoxyphenoxy)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]butanamide (CID 55795593) is 4-(4-cyano-2-methoxyphenoxy)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]butanamide.
What is the SMILES notation for 4-(4-cyano-2-methoxyphenoxy)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]butanamide?
The canonical SMILES for 4-(4-cyano-2-methoxyphenoxy)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]butanamide is COc1cc(C#N)ccc1OCCCC(=O)NCc1ccc(-n2cncn2)cc1.
What is the InChIKey of 4-(4-cyano-2-methoxyphenoxy)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]butanamide?
The InChIKey is DCJZRKRKAQELCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-28-20-11-17(12-22)6-9-19(20)29-10-2-3-21(27)24-13-16-4-7-18(8-5-16)26-15-23-14-25-26/h4-9,11,14-15H,2-3,10,13H2,1H3,(H,24,27).
What are the key properties of 4-(4-cyano-2-methoxyphenoxy)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]butanamide?
4-(4-cyano-2-methoxyphenoxy)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]butanamide has a molecular weight of 391.43 g/mol, XLogP of 2.62, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyano-2-methoxyphenoxy)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]butanamide is sourced from PubChem (CID 55795593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).