N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]cyclopentanecarboxamide

C22H22N4O4 — CID 1029224

IUPACN-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]cyclopentanecarboxamide
SMILESCOc1nc(-c2ccc3c(c2)OCO3)n(-c2ccc(NC(=O)C3CCCC3)cc2)n1
InChIInChI=1S/C22H22N4O4/c1-28-22-24-20(15-6-11-18-19(12-15)30-13-29-18)26(25-22)17-9-7-16(8-10-17)23-21(27)14-4-2-3-5-14/h6-12,14H,2-5,13H2,1H3,(H,23,27)
InChIKeyJNBFOQPSCZLJEN-UHFFFAOYSA-N
MW406.44 g/mol
LogP3.80
Rot. Bonds5

About N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]cyclopentanecarboxamide

N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]cyclopentanecarboxamide (PubChem CID 1029224) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]cyclopentanecarboxamide
PubChem CID1029224
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC NameN-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]cyclopentanecarboxamide
SMILESCOc1nc(-c2ccc3c(c2)OCO3)n(-c2ccc(NC(=O)C3CCCC3)cc2)n1
InChIInChI=1S/C22H22N4O4/c1-28-22-24-20(15-6-11-18-19(12-15)30-13-29-18)26(25-22)17-9-7-16(8-10-17)23-21(27)14-4-2-3-5-14/h6-12,14H,2-5,13H2,1H3,(H,23,27)
InChIKeyJNBFOQPSCZLJEN-UHFFFAOYSA-N
XLogP3.80
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-3,5-dimethoxybenzamide
CID 42778436
N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-4-fluorobenzamide
CID 24717981
N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-2,2-diphenylacetamide
CID 1029219
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-ethoxy-1,2,4-triazol-1-yl]phenyl]-2-methylpropanamide
CID 1029342
N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-chloropropanamide
CID 42778478
(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-ethoxy-1,2,4-triazol-1-yl]phenyl]-4-ethylbenzamide
CID 1029375
N-[3-[3-methoxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]cyclobutanecarboxamide
CID 46134239
N-[4-[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]-3,4-dichlorobenzamide
CID 1029360
N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-3-chloro-2,2-dimethylpropanamide
CID 42778475
N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-3-fluorobenzamide
CID 42809860

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]cyclopentanecarboxamide?
The IUPAC name of N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]cyclopentanecarboxamide (CID 1029224) is N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]cyclopentanecarboxamide?
The canonical SMILES for N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]cyclopentanecarboxamide is COc1nc(-c2ccc3c(c2)OCO3)n(-c2ccc(NC(=O)C3CCCC3)cc2)n1.
What is the InChIKey of N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]cyclopentanecarboxamide?
The InChIKey is JNBFOQPSCZLJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-28-22-24-20(15-6-11-18-19(12-15)30-13-29-18)26(25-22)17-9-7-16(8-10-17)23-21(27)14-4-2-3-5-14/h6-12,14H,2-5,13H2,1H3,(H,23,27).
What are the key properties of N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]cyclopentanecarboxamide?
N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]cyclopentanecarboxamide has a molecular weight of 406.44 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]cyclopentanecarboxamide is sourced from PubChem (CID 1029224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).