3-[4-(dimethylamino)anilino]-4H-1,2,4-triazin-5-one

C11H13N5O — CID 135652640

IUPAC3-[4-(dimethylamino)anilino]-4H-1,2,4-triazin-5-one
SMILESCN(C)c1ccc(Nc2nncc(=O)[nH]2)cc1
InChIInChI=1S/C11H13N5O/c1-16(2)9-5-3-8(4-6-9)13-11-14-10(17)7-12-15-11/h3-7H,1-2H3,(H2,13,14,15,17)
InChIKeyYSIMRAVEJZMNRM-UHFFFAOYSA-N
MW231.26 g/mol
LogP0.97
Rot. Bonds3

About 3-[4-(dimethylamino)anilino]-4H-1,2,4-triazin-5-one

3-[4-(dimethylamino)anilino]-4H-1,2,4-triazin-5-one (PubChem CID 135652640) has the molecular formula C11H13N5O and a molecular weight of 231.26 g/mol. Its IUPAC name is 3-[4-(dimethylamino)anilino]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[4-(dimethylamino)anilino]-4H-1,2,4-triazin-5-one
PubChem CID135652640
Molecular FormulaC11H13N5O
Molecular Weight231.26 g/mol
Exact Mass231.11
IUPAC Name3-[4-(dimethylamino)anilino]-4H-1,2,4-triazin-5-one
SMILESCN(C)c1ccc(Nc2nncc(=O)[nH]2)cc1
InChIInChI=1S/C11H13N5O/c1-16(2)9-5-3-8(4-6-9)13-11-14-10(17)7-12-15-11/h3-7H,1-2H3,(H2,13,14,15,17)
InChIKeyYSIMRAVEJZMNRM-UHFFFAOYSA-N
XLogP0.97
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(Methylanilino)-4-pyrimidinol
CID 824717
N-(1,6-Dihydro-4-methyl-6-oxo-2-pyrimidinyl)-N'-phenylguanidine
CID 135495567
2-N-Anilino-4-hydroxy-6-methylpyrimidine
CID 135416215
3-(Phenylamino)-1,2,4-triazin-5-ol
CID 135439726
2-{[4-(dimethylamino)phenyl]amino}-6-methyl-4(3H)-pyrimidinone
CID 135459603
4-Phenylaminocytosine
CID 296865
N~2~-[4-(dimethylamino)phenyl]-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine
CID 892735
N-[4-(diethylamino)phenyl]-N'-[6-oxo-4-(trifluoromethyl)-1,6-dihydro-2-pyrimidinyl]guanidine
CID 135426060
4-Anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-ol
CID 135435599
3-[(4-anilinophenyl)amino]-1,2,4-triazin-5(4H)-one
CID 135455166
3-((2-fluorophenyl)amino)-1,2,4-triazin-5(4H)-one
CID 135439673
4-amino-6-methyl-3-(phenylamino)-1,2,4-triazin-5(4H)-one
CID 737018

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)anilino]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[4-(dimethylamino)anilino]-4H-1,2,4-triazin-5-one (CID 135652640) is 3-[4-(dimethylamino)anilino]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[4-(dimethylamino)anilino]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[4-(dimethylamino)anilino]-4H-1,2,4-triazin-5-one is CN(C)c1ccc(Nc2nncc(=O)[nH]2)cc1.
What is the InChIKey of 3-[4-(dimethylamino)anilino]-4H-1,2,4-triazin-5-one?
The InChIKey is YSIMRAVEJZMNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O/c1-16(2)9-5-3-8(4-6-9)13-11-14-10(17)7-12-15-11/h3-7H,1-2H3,(H2,13,14,15,17).
What are the key properties of 3-[4-(dimethylamino)anilino]-4H-1,2,4-triazin-5-one?
3-[4-(dimethylamino)anilino]-4H-1,2,4-triazin-5-one has a molecular weight of 231.26 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)anilino]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135652640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).