3-(3-chloro-4-fluoroanilino)-6-methyl-4H-1,2,4-triazin-5-one

C10H8ClFN4O — CID 135656390

IUPAC3-(3-chloro-4-fluoroanilino)-6-methyl-4H-1,2,4-triazin-5-one
SMILESCc1nnc(Nc2ccc(F)c(Cl)c2)[nH]c1=O
InChIInChI=1S/C10H8ClFN4O/c1-5-9(17)14-10(16-15-5)13-6-2-3-8(12)7(11)4-6/h2-4H,1H3,(H2,13,14,16,17)
InChIKeyVPAQXVXIGSDKMN-UHFFFAOYSA-N
MW254.65 g/mol
LogP2.01
Rot. Bonds2

About 3-(3-chloro-4-fluoroanilino)-6-methyl-4H-1,2,4-triazin-5-one

3-(3-chloro-4-fluoroanilino)-6-methyl-4H-1,2,4-triazin-5-one (PubChem CID 135656390) has the molecular formula C10H8ClFN4O and a molecular weight of 254.65 g/mol. Its IUPAC name is 3-(3-chloro-4-fluoroanilino)-6-methyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(3-chloro-4-fluoroanilino)-6-methyl-4H-1,2,4-triazin-5-one
PubChem CID135656390
Molecular FormulaC10H8ClFN4O
Molecular Weight254.65 g/mol
Exact Mass254.04
IUPAC Name3-(3-chloro-4-fluoroanilino)-6-methyl-4H-1,2,4-triazin-5-one
SMILESCc1nnc(Nc2ccc(F)c(Cl)c2)[nH]c1=O
InChIInChI=1S/C10H8ClFN4O/c1-5-9(17)14-10(16-15-5)13-6-2-3-8(12)7(11)4-6/h2-4H,1H3,(H2,13,14,16,17)
InChIKeyVPAQXVXIGSDKMN-UHFFFAOYSA-N
XLogP2.01
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.65
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Guanidine, 1-(p-chlorophenyl)-3-(4-hydroxy-6-methyl-2-pyrimidinyl)-
CID 135408788
2-[(4-chlorophenyl)amino]-6-propylpyrimidin-4(3H)-one
CID 135472778
2-(4-chloro-anilino)-6-methyl-3H-pyrimidin-4-one
CID 135488566
2-amino-4-(3,5-dichloroanilino)-1H-pyrimidin-6-one
CID 135449094
4-Amino-3-(4-chloroanilino)-6-methyl-4,5-dihydro-1,2,4-triazin-5-one
CID 737019
1-(3-chlorophenyl)-3-(6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)urea
CID 70696165
2-[(3,5-Dichlorophenyl)amino]-6-propyl-3-hydropyrimidin-4-one
CID 135546696
6-(3-chloro-4-fluoro-anilino)-1H-pyrimidine-2,4-dione
CID 516098
3-[4-chloro-3-(trifluoromethyl)anilino]-6-methyl-1,2,4-triazin-5(4H)-one
CID 135439757
3-((3,5-dichlorophenyl)amino)-6-methyl-1,2,4-triazin-5(4H)-one
CID 135464397
2-amino-4-(3-chloro-4-fluoro-anilino)-1H-pyrimidin-6-one
CID 135465871
6-(Tert-butyl)-3-[(3-fluorophenyl)amino]-1,2,4-triazin-5-ol
CID 135468316

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluoroanilino)-6-methyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-(3-chloro-4-fluoroanilino)-6-methyl-4H-1,2,4-triazin-5-one (CID 135656390) is 3-(3-chloro-4-fluoroanilino)-6-methyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(3-chloro-4-fluoroanilino)-6-methyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-(3-chloro-4-fluoroanilino)-6-methyl-4H-1,2,4-triazin-5-one is Cc1nnc(Nc2ccc(F)c(Cl)c2)[nH]c1=O.
What is the InChIKey of 3-(3-chloro-4-fluoroanilino)-6-methyl-4H-1,2,4-triazin-5-one?
The InChIKey is VPAQXVXIGSDKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClFN4O/c1-5-9(17)14-10(16-15-5)13-6-2-3-8(12)7(11)4-6/h2-4H,1H3,(H2,13,14,16,17).
What are the key properties of 3-(3-chloro-4-fluoroanilino)-6-methyl-4H-1,2,4-triazin-5-one?
3-(3-chloro-4-fluoroanilino)-6-methyl-4H-1,2,4-triazin-5-one has a molecular weight of 254.65 g/mol, XLogP of 2.01, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluoroanilino)-6-methyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135656390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).