N-[4-(4-chlorophenyl)-4-cyano-1-phenoxy-1-(1,2,4-triazol-1-yl)pentan-2-yl]-N-methylacetamide

C23H24ClN5O2 — CID 57153786

IUPACN-[4-(4-chlorophenyl)-4-cyano-1-phenoxy-1-(1,2,4-triazol-1-yl)pentan-2-yl]-N-methylacetamide
SMILESCC(=O)N(C)C(CC(C)(C#N)c1ccc(Cl)cc1)C(Oc1ccccc1)n1cncn1
InChIInChI=1S/C23H24ClN5O2/c1-17(30)28(3)21(13-23(2,14-25)18-9-11-19(24)12-10-18)22(29-16-26-15-27-29)31-20-7-5-4-6-8-20/h4-12,15-16,21-22H,13H2,1-3H3
InChIKeyOCXVXPDPOSXBPI-UHFFFAOYSA-N
MW437.93 g/mol
LogP4.23
Rot. Bonds8

About N-[4-(4-chlorophenyl)-4-cyano-1-phenoxy-1-(1,2,4-triazol-1-yl)pentan-2-yl]-N-methylacetamide

N-[4-(4-chlorophenyl)-4-cyano-1-phenoxy-1-(1,2,4-triazol-1-yl)pentan-2-yl]-N-methylacetamide (PubChem CID 57153786) has the molecular formula C23H24ClN5O2 and a molecular weight of 437.93 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)-4-cyano-1-phenoxy-1-(1,2,4-triazol-1-yl)pentan-2-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenyl)-4-cyano-1-phenoxy-1-(1,2,4-triazol-1-yl)pentan-2-yl]-N-methylacetamide
PubChem CID57153786
Molecular FormulaC23H24ClN5O2
Molecular Weight437.93 g/mol
Exact Mass437.16
IUPAC NameN-[4-(4-chlorophenyl)-4-cyano-1-phenoxy-1-(1,2,4-triazol-1-yl)pentan-2-yl]-N-methylacetamide
SMILESCC(=O)N(C)C(CC(C)(C#N)c1ccc(Cl)cc1)C(Oc1ccccc1)n1cncn1
InChIInChI=1S/C23H24ClN5O2/c1-17(30)28(3)21(13-23(2,14-25)18-9-11-19(24)12-10-18)22(29-16-26-15-27-29)31-20-7-5-4-6-8-20/h4-12,15-16,21-22H,13H2,1-3H3
InChIKeyOCXVXPDPOSXBPI-UHFFFAOYSA-N
XLogP4.23
TPSA84.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.93
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[4-(4-chlorophenyl)-4-cyano-1-phenoxy-1-(1,2,4-triazol-1-yl)pentan-2-yl]-N-methylacetamide with MolForge

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Related Compounds

copper;bis((1R,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol);bis((1S,2R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol);methanol;dinitrate;dihydrate
CID 139204318
3-(4-chlorophenoxy)-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoic acid
CID 139595204
1-[2-but-1-en-2-yloxy-1-(4-chlorophenoxy)-3,3-dimethylbutyl]-1,2,4-triazole
CID 70524751
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-ol
CID 13200580
4-[(4-chlorophenoxy)-(1,2,4-triazol-1-yl)methyl]-1-[2-(2-methoxyethoxy)ethoxy]-5,5-dimethylhexan-3-one
CID 70506956
2-(4-chlorophenyl)-1-[4-(4-chlorophenyl)phenoxy]-1-(1,2,4-triazol-1-yl)propan-2-ol
CID 70595886
2-[2-(4-chlorophenoxy)-2-(1,2,4-triazol-1-yl)acetyl]-2-methylpentanoic acid
CID 20538615
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one;[ethoxy(phenylsulfanyl)phosphoryl]sulfanylbenzene
CID 67920676
(2R)-2-[1-[(1S,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-yl]-N,N-dimethylbutan-2-amine
CID 7154836
N-[1,2,2-trichloro-3-phenoxy-3-(1,2,4-triazol-1-yl)propyl]acetamide
CID 70619766
1-(4-chlorophenoxy)-4-(3,4-dichlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
CID 12765987
1-(4-chlorophenyl)-3-phenyl-2-(1,2,4-triazol-1-yl)propan-1-one
CID 13259212

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenyl)-4-cyano-1-phenoxy-1-(1,2,4-triazol-1-yl)pentan-2-yl]-N-methylacetamide?
The IUPAC name of N-[4-(4-chlorophenyl)-4-cyano-1-phenoxy-1-(1,2,4-triazol-1-yl)pentan-2-yl]-N-methylacetamide (CID 57153786) is N-[4-(4-chlorophenyl)-4-cyano-1-phenoxy-1-(1,2,4-triazol-1-yl)pentan-2-yl]-N-methylacetamide.
What is the SMILES notation for N-[4-(4-chlorophenyl)-4-cyano-1-phenoxy-1-(1,2,4-triazol-1-yl)pentan-2-yl]-N-methylacetamide?
The canonical SMILES for N-[4-(4-chlorophenyl)-4-cyano-1-phenoxy-1-(1,2,4-triazol-1-yl)pentan-2-yl]-N-methylacetamide is CC(=O)N(C)C(CC(C)(C#N)c1ccc(Cl)cc1)C(Oc1ccccc1)n1cncn1.
What is the InChIKey of N-[4-(4-chlorophenyl)-4-cyano-1-phenoxy-1-(1,2,4-triazol-1-yl)pentan-2-yl]-N-methylacetamide?
The InChIKey is OCXVXPDPOSXBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O2/c1-17(30)28(3)21(13-23(2,14-25)18-9-11-19(24)12-10-18)22(29-16-26-15-27-29)31-20-7-5-4-6-8-20/h4-12,15-16,21-22H,13H2,1-3H3.
What are the key properties of N-[4-(4-chlorophenyl)-4-cyano-1-phenoxy-1-(1,2,4-triazol-1-yl)pentan-2-yl]-N-methylacetamide?
N-[4-(4-chlorophenyl)-4-cyano-1-phenoxy-1-(1,2,4-triazol-1-yl)pentan-2-yl]-N-methylacetamide has a molecular weight of 437.93 g/mol, XLogP of 4.23, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenyl)-4-cyano-1-phenoxy-1-(1,2,4-triazol-1-yl)pentan-2-yl]-N-methylacetamide is sourced from PubChem (CID 57153786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).