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

C13H15ClN4O — CID 135468318

IUPAC6-tert-butyl-3-(3-chloroanilino)-4H-1,2,4-triazin-5-one
SMILESCC(C)(C)c1nnc(Nc2cccc(Cl)c2)[nH]c1=O
InChIInChI=1S/C13H15ClN4O/c1-13(2,3)10-11(19)16-12(18-17-10)15-9-6-4-5-8(14)7-9/h4-7H,1-3H3,(H2,15,16,18,19)
InChIKeyULEKZLLPMCCSMB-UHFFFAOYSA-N
MW278.74 g/mol
LogP2.86
Rot. Bonds2

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

6-tert-butyl-3-(3-chloroanilino)-4H-1,2,4-triazin-5-one (PubChem CID 135468318) has the molecular formula C13H15ClN4O and a molecular weight of 278.74 g/mol. Its IUPAC name is 6-tert-butyl-3-(3-chloroanilino)-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-tert-butyl-3-(3-chloroanilino)-4H-1,2,4-triazin-5-one
PubChem CID135468318
Molecular FormulaC13H15ClN4O
Molecular Weight278.74 g/mol
Exact Mass278.09
IUPAC Name6-tert-butyl-3-(3-chloroanilino)-4H-1,2,4-triazin-5-one
SMILESCC(C)(C)c1nnc(Nc2cccc(Cl)c2)[nH]c1=O
InChIInChI=1S/C13H15ClN4O/c1-13(2,3)10-11(19)16-12(18-17-10)15-9-6-4-5-8(14)7-9/h4-7H,1-3H3,(H2,15,16,18,19)
InChIKeyULEKZLLPMCCSMB-UHFFFAOYSA-N
XLogP2.86
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-tert-butyl-3-(pyridin-3-ylamino)-4H-1,2,4-triazin-5-one
CID 135561248
6-tert-butyl-3-(2-methylanilino)-4H-1,2,4-triazin-5-one
CID 135416785
3-(3,5-dichloroanilino)-6-phenyl-4H-1,2,4-triazin-5-one
CID 135561276
N-[3-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)amino]phenyl]acetamide
CID 135713561
6-(3-chloroanilino)-1H-pyrimidin-2-one
CID 613314
2-amino-5-(3-chloroanilino)-1H-pyrimidin-6-one
CID 91621942
6-(3-chloroanilino)-1,3-dihydroimidazo[4,5-b]pyridin-2-one
CID 57113380
5-(4-tert-butylphenyl)sulfonyl-N-(3-chlorophenyl)-2H-triazol-4-amine
CID 46507552
3-(3-chloro-4-fluoroanilino)-6-phenyl-4H-1,2,4-triazin-5-one
CID 135713736
3-anilino-6-[(E)-2-(4-chlorophenyl)ethenyl]-4H-1,2,4-triazin-5-one
CID 137291922
3-(2,5-dichloroanilino)-6-methyl-4H-1,2,4-triazin-5-one
CID 135514995
(5R)-N-carbamoyl-2-(3-chloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876149

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-(3-chloroanilino)-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-tert-butyl-3-(3-chloroanilino)-4H-1,2,4-triazin-5-one (CID 135468318) is 6-tert-butyl-3-(3-chloroanilino)-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-tert-butyl-3-(3-chloroanilino)-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-tert-butyl-3-(3-chloroanilino)-4H-1,2,4-triazin-5-one is CC(C)(C)c1nnc(Nc2cccc(Cl)c2)[nH]c1=O.
What is the InChIKey of 6-tert-butyl-3-(3-chloroanilino)-4H-1,2,4-triazin-5-one?
The InChIKey is ULEKZLLPMCCSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O/c1-13(2,3)10-11(19)16-12(18-17-10)15-9-6-4-5-8(14)7-9/h4-7H,1-3H3,(H2,15,16,18,19).
What are the key properties of 6-tert-butyl-3-(3-chloroanilino)-4H-1,2,4-triazin-5-one?
6-tert-butyl-3-(3-chloroanilino)-4H-1,2,4-triazin-5-one has a molecular weight of 278.74 g/mol, XLogP of 2.86, 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-(3-chloroanilino)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135468318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).