4-[5-(1,3-benzodioxol-5-yl)-1-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]benzamide

C22H17N5O3 — CID 10069509

IUPAC4-[5-(1,3-benzodioxol-5-yl)-1-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]benzamide
SMILESCc1cccc(-n2nc(-c3ccc(C(N)=O)cc3)nc2-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C22H17N5O3/c1-13-3-2-4-19(24-13)27-22(16-9-10-17-18(11-16)30-12-29-17)25-21(26-27)15-7-5-14(6-8-15)20(23)28/h2-11H,12H2,1H3,(H2,23,28)
InChIKeyQTFVOFKGTKRPDJ-UHFFFAOYSA-N
MW399.41 g/mol
LogP3.13
Rot. Bonds4

About 4-[5-(1,3-benzodioxol-5-yl)-1-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]benzamide

4-[5-(1,3-benzodioxol-5-yl)-1-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]benzamide (PubChem CID 10069509) has the molecular formula C22H17N5O3 and a molecular weight of 399.41 g/mol. Its IUPAC name is 4-[5-(1,3-benzodioxol-5-yl)-1-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]benzamide.

Molecular Properties

Compound Name4-[5-(1,3-benzodioxol-5-yl)-1-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]benzamide
PubChem CID10069509
Molecular FormulaC22H17N5O3
Molecular Weight399.41 g/mol
Exact Mass399.13
IUPAC Name4-[5-(1,3-benzodioxol-5-yl)-1-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]benzamide
SMILESCc1cccc(-n2nc(-c3ccc(C(N)=O)cc3)nc2-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C22H17N5O3/c1-13-3-2-4-19(24-13)27-22(16-9-10-17-18(11-16)30-12-29-17)25-21(26-27)15-7-5-14(6-8-15)20(23)28/h2-11H,12H2,1H3,(H2,23,28)
InChIKeyQTFVOFKGTKRPDJ-UHFFFAOYSA-N
XLogP3.13
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[5-(1,3-benzodioxol-5-yl)-1-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]benzamide with MolForge

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Related Compounds

4-[1-(6-methyl-2-pyridinyl)-5-quinoxalin-6-yl-1,2,4-triazol-3-yl]benzamide
CID 142669601
4-[5-(1,3-benzodioxol-5-yl)-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]benzonitrile
CID 45272029
4-[5-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-3-yl]benzamide
CID 45273800
1-(1,3-benzodioxol-5-yl)-2-(6-methyl-2-pyridinyl)ethanone
CID 68885000
4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-hydroxyethyl)-1,2,4-triazol-3-yl]benzamide
CID 72882531
4-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]benzamide
CID 75524435
N-(1,3-benzodioxol-5-yl)-1-(6-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 133313483
2-[5-(1,3-benzodioxol-5-yl)tetrazol-2-yl]-N-(2,6-dimethylphenyl)acetamide
CID 1086744
7-(1,3-benzodioxol-5-yl)-5-methyl-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135554058
1,3-benzodioxole-5-carboxamide;benzoic acid
CID 175362662
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(6-methyl-2-pyridinyl)imidazol-4-yl]methanone
CID 1472426
6-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-7H-imidazo[1,2-a]imidazole
CID 10087230

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1,3-benzodioxol-5-yl)-1-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]benzamide?
The IUPAC name of 4-[5-(1,3-benzodioxol-5-yl)-1-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]benzamide (CID 10069509) is 4-[5-(1,3-benzodioxol-5-yl)-1-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]benzamide.
What is the SMILES notation for 4-[5-(1,3-benzodioxol-5-yl)-1-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]benzamide?
The canonical SMILES for 4-[5-(1,3-benzodioxol-5-yl)-1-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]benzamide is Cc1cccc(-n2nc(-c3ccc(C(N)=O)cc3)nc2-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of 4-[5-(1,3-benzodioxol-5-yl)-1-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]benzamide?
The InChIKey is QTFVOFKGTKRPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O3/c1-13-3-2-4-19(24-13)27-22(16-9-10-17-18(11-16)30-12-29-17)25-21(26-27)15-7-5-14(6-8-15)20(23)28/h2-11H,12H2,1H3,(H2,23,28).
What are the key properties of 4-[5-(1,3-benzodioxol-5-yl)-1-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]benzamide?
4-[5-(1,3-benzodioxol-5-yl)-1-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]benzamide has a molecular weight of 399.41 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1,3-benzodioxol-5-yl)-1-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]benzamide is sourced from PubChem (CID 10069509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).