3-(4-tert-butylanilino)-4H-1,2,4-triazin-5-one

C13H16N4O — CID 135880045

IUPAC3-(4-tert-butylanilino)-4H-1,2,4-triazin-5-one
SMILESCC(C)(C)c1ccc(Nc2nncc(=O)[nH]2)cc1
InChIInChI=1S/C13H16N4O/c1-13(2,3)9-4-6-10(7-5-9)15-12-16-11(18)8-14-17-12/h4-8H,1-3H3,(H2,15,16,17,18)
InChIKeyOZRGPCNNNSNGOE-UHFFFAOYSA-N
MW244.30 g/mol
LogP2.21
Rot. Bonds2

About 3-(4-tert-butylanilino)-4H-1,2,4-triazin-5-one

3-(4-tert-butylanilino)-4H-1,2,4-triazin-5-one (PubChem CID 135880045) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 3-(4-tert-butylanilino)-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(4-tert-butylanilino)-4H-1,2,4-triazin-5-one
PubChem CID135880045
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name3-(4-tert-butylanilino)-4H-1,2,4-triazin-5-one
SMILESCC(C)(C)c1ccc(Nc2nncc(=O)[nH]2)cc1
InChIInChI=1S/C13H16N4O/c1-13(2,3)9-4-6-10(7-5-9)15-12-16-11(18)8-14-17-12/h4-8H,1-3H3,(H2,15,16,17,18)
InChIKeyOZRGPCNNNSNGOE-UHFFFAOYSA-N
XLogP2.21
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-butylanilino)-4H-1,2,4-triazin-5-one
CID 135445446
ethyl 4-[(5-oxo-4H-1,2,4-triazin-3-yl)amino]benzoate
CID 135445475
3-(3-methylsulfanylanilino)-4H-1,2,4-triazin-5-one
CID 136779338
6-(4-tert-butylanilino)-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
CID 135422910
4-ethyl-2-[4-(trifluoromethyl)anilino]-1H-pyrimidin-6-one
CID 136779267
N-(4-tert-butylphenyl)-6-nitro-1H-benzimidazol-2-amine
CID 70691011
3-[(2Z)-2-[(4-propan-2-ylphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135958941
2-(4-tert-butylanilino)-3H-benzimidazole-5-carboxylic acid
CID 82563058
6-tert-butyl-3-[4-(trifluoromethoxy)anilino]-4H-1,2,4-triazin-5-one
CID 135561109
6-tert-butyl-3-(pyridin-3-ylamino)-4H-1,2,4-triazin-5-one
CID 135561248
5-N-butyl-3-N-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine
CID 112939983
3-N-(4-tert-butylphenyl)-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963483

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylanilino)-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-(4-tert-butylanilino)-4H-1,2,4-triazin-5-one (CID 135880045) is 3-(4-tert-butylanilino)-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(4-tert-butylanilino)-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-(4-tert-butylanilino)-4H-1,2,4-triazin-5-one is CC(C)(C)c1ccc(Nc2nncc(=O)[nH]2)cc1.
What is the InChIKey of 3-(4-tert-butylanilino)-4H-1,2,4-triazin-5-one?
The InChIKey is OZRGPCNNNSNGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c1-13(2,3)9-4-6-10(7-5-9)15-12-16-11(18)8-14-17-12/h4-8H,1-3H3,(H2,15,16,17,18).
What are the key properties of 3-(4-tert-butylanilino)-4H-1,2,4-triazin-5-one?
3-(4-tert-butylanilino)-4H-1,2,4-triazin-5-one has a molecular weight of 244.30 g/mol, XLogP of 2.21, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylanilino)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135880045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).