6-tert-butyl-3-(2-methylanilino)-4H-1,2,4-triazin-5-one

C14H18N4O — CID 135416785

IUPAC6-tert-butyl-3-(2-methylanilino)-4H-1,2,4-triazin-5-one
SMILESCc1ccccc1Nc1nnc(C(C)(C)C)c(=O)[nH]1
InChIInChI=1S/C14H18N4O/c1-9-7-5-6-8-10(9)15-13-16-12(19)11(17-18-13)14(2,3)4/h5-8H,1-4H3,(H2,15,16,18,19)
InChIKeyWITHUQABBXVZFD-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.51
Rot. Bonds2

About 6-tert-butyl-3-(2-methylanilino)-4H-1,2,4-triazin-5-one

6-tert-butyl-3-(2-methylanilino)-4H-1,2,4-triazin-5-one (PubChem CID 135416785) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is 6-tert-butyl-3-(2-methylanilino)-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-tert-butyl-3-(2-methylanilino)-4H-1,2,4-triazin-5-one
PubChem CID135416785
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC Name6-tert-butyl-3-(2-methylanilino)-4H-1,2,4-triazin-5-one
SMILESCc1ccccc1Nc1nnc(C(C)(C)C)c(=O)[nH]1
InChIInChI=1S/C14H18N4O/c1-9-7-5-6-8-10(9)15-13-16-12(19)11(17-18-13)14(2,3)4/h5-8H,1-4H3,(H2,15,16,18,19)
InChIKeyWITHUQABBXVZFD-UHFFFAOYSA-N
XLogP2.51
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(6-tert-butyl-5-oxo-4H-1,2,4-triazin-3-yl)amino]benzonitrile
CID 135594190
6-tert-butyl-3-(pyridin-3-ylamino)-4H-1,2,4-triazin-5-one
CID 135561248
6-tert-butyl-3-(3-chloroanilino)-4H-1,2,4-triazin-5-one
CID 135468318
3-(2-hydroxyanilino)-6-methyl-4H-1,2,4-triazin-5-one
CID 135515938
N'-(6-tert-butyl-5-oxo-4H-1,2,4-triazin-3-yl)-2-phenylacetohydrazide
CID 135634794
6-tert-butyl-3-[2-[(2-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135500693
6-tert-butyl-3-[(2Z)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135799281
3-(2,5-dimethylanilino)-6-methyl-4H-1,2,4-triazin-5-one
CID 135449637
3-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-6-tert-butyl-4H-1,2,4-triazin-5-one
CID 135659443
6-tert-butyl-3-[2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135524398
methyl 2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)amino]benzoate
CID 135760934
6-tert-butyl-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-4H-1,2,4-triazin-5-one
CID 136779382

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-(2-methylanilino)-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-tert-butyl-3-(2-methylanilino)-4H-1,2,4-triazin-5-one (CID 135416785) is 6-tert-butyl-3-(2-methylanilino)-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-tert-butyl-3-(2-methylanilino)-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-tert-butyl-3-(2-methylanilino)-4H-1,2,4-triazin-5-one is Cc1ccccc1Nc1nnc(C(C)(C)C)c(=O)[nH]1.
What is the InChIKey of 6-tert-butyl-3-(2-methylanilino)-4H-1,2,4-triazin-5-one?
The InChIKey is WITHUQABBXVZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O/c1-9-7-5-6-8-10(9)15-13-16-12(19)11(17-18-13)14(2,3)4/h5-8H,1-4H3,(H2,15,16,18,19).
What are the key properties of 6-tert-butyl-3-(2-methylanilino)-4H-1,2,4-triazin-5-one?
6-tert-butyl-3-(2-methylanilino)-4H-1,2,4-triazin-5-one has a molecular weight of 258.32 g/mol, XLogP of 2.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-(2-methylanilino)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135416785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).