2-[(4-aminophenyl)methyl-(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide

C12H14N6O3 — CID 60876095

IUPAC2-[(4-aminophenyl)methyl-(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide
SMILESNC(=O)CN(Cc1ccc(N)cc1)c1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C12H14N6O3/c13-8-3-1-7(2-4-8)5-18(6-9(14)19)10-11(20)15-12(21)17-16-10/h1-4H,5-6,13H2,(H2,14,19)(H2,15,17,20,21)
InChIKeyIISVFOXYPIAWRI-UHFFFAOYSA-N
MW290.28 g/mol
LogP-1.47
Rot. Bonds5

About 2-[(4-aminophenyl)methyl-(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide

2-[(4-aminophenyl)methyl-(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide (PubChem CID 60876095) has the molecular formula C12H14N6O3 and a molecular weight of 290.28 g/mol. Its IUPAC name is 2-[(4-aminophenyl)methyl-(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide.

Molecular Properties

Compound Name2-[(4-aminophenyl)methyl-(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide
PubChem CID60876095
Molecular FormulaC12H14N6O3
Molecular Weight290.28 g/mol
Exact Mass290.11
IUPAC Name2-[(4-aminophenyl)methyl-(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide
SMILESNC(=O)CN(Cc1ccc(N)cc1)c1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C12H14N6O3/c13-8-3-1-7(2-4-8)5-18(6-9(14)19)10-11(20)15-12(21)17-16-10/h1-4H,5-6,13H2,(H2,14,19)(H2,15,17,20,21)
InChIKeyIISVFOXYPIAWRI-UHFFFAOYSA-N
XLogP-1.47
TPSA150.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 5-1.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(4-aminophenyl)methyl-(4-cyanopyridazin-3-yl)amino]acetamide
CID 80515581
2-[(4-aminophenyl)methyl-(3-chloro-4-pyridinyl)amino]acetamide
CID 79841121
2-[N-[(4-aminophenyl)methyl]-4-cyanoanilino]acetamide
CID 60875913
ethyl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-ethylamino]acetate
CID 62004942
2-[(4-aminophenyl)methyl-[2-(methylamino)-2-oxoethyl]amino]acetamide
CID 43384149
2-[(4-aminophenyl)methyl-(2,2-difluoroethyl)amino]acetamide
CID 54939182
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-prop-2-enylamino]acetic acid
CID 79264605
2-[(4-aminophenyl)methyl-(thiophen-3-ylmethyl)amino]acetamide
CID 43646268
4-[(2-amino-2-oxoethyl)-[(4-aminophenyl)methyl]amino]-N-methylbutanamide
CID 63890364
2-[(3-aminophenyl)methyl-pyrimidin-2-ylamino]acetamide
CID 60874955
2-[(4-aminophenyl)methyl-(2-ethylsulfanylethyl)amino]acetamide
CID 113473702
2-[(4-aminophenyl)methyl-propylsulfonylamino]acetamide
CID 43461085

Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminophenyl)methyl-(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide?
The IUPAC name of 2-[(4-aminophenyl)methyl-(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide (CID 60876095) is 2-[(4-aminophenyl)methyl-(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide.
What is the SMILES notation for 2-[(4-aminophenyl)methyl-(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide?
The canonical SMILES for 2-[(4-aminophenyl)methyl-(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide is NC(=O)CN(Cc1ccc(N)cc1)c1n[nH]c(=O)[nH]c1=O.
What is the InChIKey of 2-[(4-aminophenyl)methyl-(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide?
The InChIKey is IISVFOXYPIAWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O3/c13-8-3-1-7(2-4-8)5-18(6-9(14)19)10-11(20)15-12(21)17-16-10/h1-4H,5-6,13H2,(H2,14,19)(H2,15,17,20,21).
What are the key properties of 2-[(4-aminophenyl)methyl-(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide?
2-[(4-aminophenyl)methyl-(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide has a molecular weight of 290.28 g/mol, XLogP of -1.47, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminophenyl)methyl-(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide is sourced from PubChem (CID 60876095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).