N-(1,3-benzodioxol-5-yl)-5-cyclopropyl-N-methyl-1-(4-methylphenyl)triazole-4-carboxamide

C21H20N4O3 — CID 99714382

IUPACN-(1,3-benzodioxol-5-yl)-5-cyclopropyl-N-methyl-1-(4-methylphenyl)triazole-4-carboxamide
SMILESCc1ccc(-n2nnc(C(=O)N(C)c3ccc4c(c3)OCO4)c2C2CC2)cc1
InChIInChI=1S/C21H20N4O3/c1-13-3-7-15(8-4-13)25-20(14-5-6-14)19(22-23-25)21(26)24(2)16-9-10-17-18(11-16)28-12-27-17/h3-4,7-11,14H,5-6,12H2,1-2H3
InChIKeyKJCWYTPMALFRKB-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.46
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-5-cyclopropyl-N-methyl-1-(4-methylphenyl)triazole-4-carboxamide

N-(1,3-benzodioxol-5-yl)-5-cyclopropyl-N-methyl-1-(4-methylphenyl)triazole-4-carboxamide (PubChem CID 99714382) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-5-cyclopropyl-N-methyl-1-(4-methylphenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-5-cyclopropyl-N-methyl-1-(4-methylphenyl)triazole-4-carboxamide
PubChem CID99714382
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC NameN-(1,3-benzodioxol-5-yl)-5-cyclopropyl-N-methyl-1-(4-methylphenyl)triazole-4-carboxamide
SMILESCc1ccc(-n2nnc(C(=O)N(C)c3ccc4c(c3)OCO4)c2C2CC2)cc1
InChIInChI=1S/C21H20N4O3/c1-13-3-7-15(8-4-13)25-20(14-5-6-14)19(22-23-25)21(26)24(2)16-9-10-17-18(11-16)28-12-27-17/h3-4,7-11,14H,5-6,12H2,1-2H3
InChIKeyKJCWYTPMALFRKB-UHFFFAOYSA-N
XLogP3.46
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(1,3-benzodioxol-5-yl)-5-methyltriazol-4-yl]ethanone
CID 82201489
N-[2-[benzyl(methyl)amino]propyl]-5-cyclopropyl-1-(4-methylphenyl)triazole-4-carboxamide
CID 86934070
5-cyclopropyl-1-(4-methylphenyl)-N'-pyrimidin-2-yltriazole-4-carbohydrazide
CID 172994889
5-cyclopropyl-N-[4-(dipropylcarbamoyl)phenyl]-1-(4-methylphenyl)triazole-4-carboxamide
CID 86874499
N-[(4-bromo-3-fluorophenyl)methyl]-5-cyclopropyl-1-(4-methylphenyl)triazole-4-carboxamide
CID 86874598
N-(2-cycloheptyloxyethyl)-5-cyclopropyl-1-(4-methylphenyl)triazole-4-carboxamide
CID 86972051
N-(1,3-benzodioxol-5-yl)-3-[4-cyclopropyl-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methylbenzamide
CID 135330908
5-cyclopropyl-1-(4-methylphenyl)-N-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridin-3-yl)methyl]triazole-4-carboxamide
CID 100906748
5-cyclopropyl-1-(4-methylphenyl)-N-[(3-propan-2-yloxyphenyl)methyl]triazole-4-carboxamide
CID 86874503
[5-cyclopropyl-1-(4-methylphenyl)triazol-4-yl]-(3-phenylpyrrolidin-1-yl)methanone
CID 86874602
N-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 18565618
1-(1,3-benzodioxol-5-yl)-5-cyclohexyltriazole-4-carbaldehyde
CID 82196917

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-5-cyclopropyl-N-methyl-1-(4-methylphenyl)triazole-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-5-cyclopropyl-N-methyl-1-(4-methylphenyl)triazole-4-carboxamide (CID 99714382) is N-(1,3-benzodioxol-5-yl)-5-cyclopropyl-N-methyl-1-(4-methylphenyl)triazole-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-5-cyclopropyl-N-methyl-1-(4-methylphenyl)triazole-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-5-cyclopropyl-N-methyl-1-(4-methylphenyl)triazole-4-carboxamide is Cc1ccc(-n2nnc(C(=O)N(C)c3ccc4c(c3)OCO4)c2C2CC2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-5-cyclopropyl-N-methyl-1-(4-methylphenyl)triazole-4-carboxamide?
The InChIKey is KJCWYTPMALFRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-13-3-7-15(8-4-13)25-20(14-5-6-14)19(22-23-25)21(26)24(2)16-9-10-17-18(11-16)28-12-27-17/h3-4,7-11,14H,5-6,12H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-5-yl)-5-cyclopropyl-N-methyl-1-(4-methylphenyl)triazole-4-carboxamide?
N-(1,3-benzodioxol-5-yl)-5-cyclopropyl-N-methyl-1-(4-methylphenyl)triazole-4-carboxamide has a molecular weight of 376.42 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-5-cyclopropyl-N-methyl-1-(4-methylphenyl)triazole-4-carboxamide is sourced from PubChem (CID 99714382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).