N-[4-[5-(3,4-dichlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]cyclopropanecarboxamide

C22H22Cl2N4O2 — CID 42777454

IUPACN-[4-[5-(3,4-dichlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]cyclopropanecarboxamide
SMILESCC(C)COc1nc(-c2ccc(Cl)c(Cl)c2)n(-c2ccc(NC(=O)C3CC3)cc2)n1
InChIInChI=1S/C22H22Cl2N4O2/c1-13(2)12-30-22-26-20(15-5-10-18(23)19(24)11-15)28(27-22)17-8-6-16(7-9-17)25-21(29)14-3-4-14/h5-11,13-14H,3-4,12H2,1-2H3,(H,25,29)
InChIKeyYLNQETYKZAWQNT-UHFFFAOYSA-N
MW445.35 g/mol
LogP5.62
Rot. Bonds7

About N-[4-[5-(3,4-dichlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]cyclopropanecarboxamide

N-[4-[5-(3,4-dichlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]cyclopropanecarboxamide (PubChem CID 42777454) has the molecular formula C22H22Cl2N4O2 and a molecular weight of 445.35 g/mol. Its IUPAC name is N-[4-[5-(3,4-dichlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[5-(3,4-dichlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]cyclopropanecarboxamide
PubChem CID42777454
Molecular FormulaC22H22Cl2N4O2
Molecular Weight445.35 g/mol
Exact Mass444.11
IUPAC NameN-[4-[5-(3,4-dichlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]cyclopropanecarboxamide
SMILESCC(C)COc1nc(-c2ccc(Cl)c(Cl)c2)n(-c2ccc(NC(=O)C3CC3)cc2)n1
InChIInChI=1S/C22H22Cl2N4O2/c1-13(2)12-30-22-26-20(15-5-10-18(23)19(24)11-15)28(27-22)17-8-6-16(7-9-17)25-21(29)14-3-4-14/h5-11,13-14H,3-4,12H2,1-2H3,(H,25,29)
InChIKeyYLNQETYKZAWQNT-UHFFFAOYSA-N
XLogP5.62
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.35
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[5-(3,4-dichlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2,2-dimethylpropanamide
CID 3404316
N-[4-[3-(2-methylpropoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]cyclopropanecarboxamide
CID 1026750
N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]cyclobutanecarboxamide
CID 1029322
2-chloro-N-[4-[5-(4-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 4073327
trans-(1R,2R)-N-[4-[5-(3,4-dichlorophenyl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]-2-phenylcyclopropane-1-carboxamide
CID 93113700
N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-methylpropanamide
CID 1029397
N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-chloropropanamide
CID 42778478
N-[4-[5-(3,4-dichlorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-2-sulfanylideneacetamide
CID 146249428
(2R)-N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-phenylcyclopropane-1-carboxamide
CID 42665255
N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-4-chloro-3-nitrobenzamide
CID 42665253
2,2-dichloro-N-[4-[3-(2-methylpropoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide
CID 1026744
3-bromo-N-[4-[5-(3,4-dichlorophenyl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]benzamide
CID 46123836

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(3,4-dichlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[5-(3,4-dichlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]cyclopropanecarboxamide (CID 42777454) is N-[4-[5-(3,4-dichlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[5-(3,4-dichlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[5-(3,4-dichlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]cyclopropanecarboxamide is CC(C)COc1nc(-c2ccc(Cl)c(Cl)c2)n(-c2ccc(NC(=O)C3CC3)cc2)n1.
What is the InChIKey of N-[4-[5-(3,4-dichlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]cyclopropanecarboxamide?
The InChIKey is YLNQETYKZAWQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N4O2/c1-13(2)12-30-22-26-20(15-5-10-18(23)19(24)11-15)28(27-22)17-8-6-16(7-9-17)25-21(29)14-3-4-14/h5-11,13-14H,3-4,12H2,1-2H3,(H,25,29).
What are the key properties of N-[4-[5-(3,4-dichlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]cyclopropanecarboxamide?
N-[4-[5-(3,4-dichlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]cyclopropanecarboxamide has a molecular weight of 445.35 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(3,4-dichlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 42777454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).