N-[[4-(dimethylamino)phenyl]methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide

C14H17N7O3 — CID 687606

IUPACN-[[4-(dimethylamino)phenyl]methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide
SMILESCN(C)c1ccc(C=NNC(=O)CNc2n[nH]c(=O)[nH]c2=O)cc1
InChIInChI=1S/C14H17N7O3/c1-21(2)10-5-3-9(4-6-10)7-16-18-11(22)8-15-12-13(23)17-14(24)20-19-12/h3-7H,8H2,1-2H3,(H,15,19)(H,18,22)(H2,17,20,23,24)
InChIKeyTWYCSUHRKMCSIR-UHFFFAOYSA-N
MW331.34 g/mol
LogP-0.91
Rot. Bonds6

About N-[[4-(dimethylamino)phenyl]methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide

N-[[4-(dimethylamino)phenyl]methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide (PubChem CID 687606) has the molecular formula C14H17N7O3 and a molecular weight of 331.34 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide
PubChem CID687606
Molecular FormulaC14H17N7O3
Molecular Weight331.34 g/mol
Exact Mass331.14
IUPAC NameN-[[4-(dimethylamino)phenyl]methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide
SMILESCN(C)c1ccc(C=NNC(=O)CNc2n[nH]c(=O)[nH]c2=O)cc1
InChIInChI=1S/C14H17N7O3/c1-21(2)10-5-3-9(4-6-10)7-16-18-11(22)8-15-12-13(23)17-14(24)20-19-12/h3-7H,8H2,1-2H3,(H,15,19)(H,18,22)(H2,17,20,23,24)
InChIKeyTWYCSUHRKMCSIR-UHFFFAOYSA-N
XLogP-0.91
TPSA135.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 5-0.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(diethylamino)phenyl]methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide
CID 1181956
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide
CID 110337447
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-(pyridin-4-ylmethylideneamino)acetamide
CID 687805
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(3-hydroxyphenyl)methylideneamino]acetamide
CID 110337000
N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide
CID 135412127
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 136732637
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 110338704
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 6864470
[4-[(E)-[[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 110341117
3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-ethylphenyl)methylideneamino]propanamide
CID 110511621
N-[(4-chlorophenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide
CID 687668
N-[(Z)-(2-bromophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide
CID 5497620

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide (CID 687606) is N-[[4-(dimethylamino)phenyl]methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide is CN(C)c1ccc(C=NNC(=O)CNc2n[nH]c(=O)[nH]c2=O)cc1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide?
The InChIKey is TWYCSUHRKMCSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N7O3/c1-21(2)10-5-3-9(4-6-10)7-16-18-11(22)8-15-12-13(23)17-14(24)20-19-12/h3-7H,8H2,1-2H3,(H,15,19)(H,18,22)(H2,17,20,23,24).
What are the key properties of N-[[4-(dimethylamino)phenyl]methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide?
N-[[4-(dimethylamino)phenyl]methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide has a molecular weight of 331.34 g/mol, XLogP of -0.91, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide is sourced from PubChem (CID 687606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).