N-[4-[[3-(1,3-benzodioxol-5-ylmethylamino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide

C19H18N6O3 — CID 112951520

IUPACN-[4-[[3-(1,3-benzodioxol-5-ylmethylamino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2cnnc(NCc3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C19H18N6O3/c1-12(26)22-14-3-5-15(6-4-14)23-18-10-21-25-19(24-18)20-9-13-2-7-16-17(8-13)28-11-27-16/h2-8,10H,9,11H2,1H3,(H,22,26)(H2,20,23,24,25)
InChIKeyDQOQKIDAGCBHIR-UHFFFAOYSA-N
MW378.39 g/mol
LogP2.91
Rot. Bonds6

About N-[4-[[3-(1,3-benzodioxol-5-ylmethylamino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide

N-[4-[[3-(1,3-benzodioxol-5-ylmethylamino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide (PubChem CID 112951520) has the molecular formula C19H18N6O3 and a molecular weight of 378.39 g/mol. Its IUPAC name is N-[4-[[3-(1,3-benzodioxol-5-ylmethylamino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[3-(1,3-benzodioxol-5-ylmethylamino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide
PubChem CID112951520
Molecular FormulaC19H18N6O3
Molecular Weight378.39 g/mol
Exact Mass378.14
IUPAC NameN-[4-[[3-(1,3-benzodioxol-5-ylmethylamino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2cnnc(NCc3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C19H18N6O3/c1-12(26)22-14-3-5-15(6-4-14)23-18-10-21-25-19(24-18)20-9-13-2-7-16-17(8-13)28-11-27-16/h2-8,10H,9,11H2,1H3,(H,22,26)(H2,20,23,24,25)
InChIKeyDQOQKIDAGCBHIR-UHFFFAOYSA-N
XLogP2.91
TPSA110.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[4-[[3-(1,3-benzodioxol-5-ylmethylamino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide with MolForge

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Related Compounds

5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine
CID 112951368
3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-tert-butyl-1,2,4-triazine-3,5-diamine
CID 112951455
5-N-(1,3-benzodioxol-5-yl)-3-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952755
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine
CID 112940489
5-N-(1,3-benzodioxol-5-yl)-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine
CID 112940622
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112951395
N-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]acetamide
CID 17462314
N-[4-[[3-(4-acetamidoanilino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide
CID 112968545
3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(2-chloro-4,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112951500
3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
CID 112945434
1-[4-[3-(1,3-benzodioxol-5-ylmethylamino)-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone
CID 112946846
3-N-(1,3-benzodioxol-5-yl)-5-N-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine
CID 112965305

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(1,3-benzodioxol-5-ylmethylamino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide?
The IUPAC name of N-[4-[[3-(1,3-benzodioxol-5-ylmethylamino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide (CID 112951520) is N-[4-[[3-(1,3-benzodioxol-5-ylmethylamino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[3-(1,3-benzodioxol-5-ylmethylamino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[4-[[3-(1,3-benzodioxol-5-ylmethylamino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide is CC(=O)Nc1ccc(Nc2cnnc(NCc3ccc4c(c3)OCO4)n2)cc1.
What is the InChIKey of N-[4-[[3-(1,3-benzodioxol-5-ylmethylamino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide?
The InChIKey is DQOQKIDAGCBHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O3/c1-12(26)22-14-3-5-15(6-4-14)23-18-10-21-25-19(24-18)20-9-13-2-7-16-17(8-13)28-11-27-16/h2-8,10H,9,11H2,1H3,(H,22,26)(H2,20,23,24,25).
What are the key properties of N-[4-[[3-(1,3-benzodioxol-5-ylmethylamino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide?
N-[4-[[3-(1,3-benzodioxol-5-ylmethylamino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide has a molecular weight of 378.39 g/mol, XLogP of 2.91, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(1,3-benzodioxol-5-ylmethylamino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide is sourced from PubChem (CID 112951520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).