3-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-N-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazine-3,5-diamine

C14H10ClF3N6O — CID 112969486

IUPAC3-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-N-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazine-3,5-diamine
SMILESCc1cc(Nc2cnnc(Nc3ccc(Cl)cc3C(F)(F)F)n2)no1
InChIInChI=1S/C14H10ClF3N6O/c1-7-4-11(24-25-7)21-12-6-19-23-13(22-12)20-10-3-2-8(15)5-9(10)14(16,17)18/h2-6H,1H3,(H2,20,21,22,23,24)
InChIKeyFJQKUOYUNDWRER-UHFFFAOYSA-N
MW370.72 g/mol
LogP4.33
Rot. Bonds4

About 3-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-N-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazine-3,5-diamine

3-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-N-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazine-3,5-diamine (PubChem CID 112969486) has the molecular formula C14H10ClF3N6O and a molecular weight of 370.72 g/mol. Its IUPAC name is 3-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-N-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-N-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazine-3,5-diamine
PubChem CID112969486
Molecular FormulaC14H10ClF3N6O
Molecular Weight370.72 g/mol
Exact Mass370.06
IUPAC Name3-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-N-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazine-3,5-diamine
SMILESCc1cc(Nc2cnnc(Nc3ccc(Cl)cc3C(F)(F)F)n2)no1
InChIInChI=1S/C14H10ClF3N6O/c1-7-4-11(24-25-7)21-12-6-19-23-13(22-12)20-10-3-2-8(15)5-9(10)14(16,17)18/h2-6H,1H3,(H2,20,21,22,23,24)
InChIKeyFJQKUOYUNDWRER-UHFFFAOYSA-N
XLogP4.33
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.72
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967373
3-N-butan-2-yl-5-N-[4-chloro-2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112941018
2-[[5-[4-chloro-2-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112969479
5-N-(5-methyl-1,2-oxazol-3-yl)-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112968246
3-N-(5-methyl-1,2-oxazol-3-yl)-5-N-(2-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112961841
3-N-(4-methoxyphenyl)-5-N-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazine-3,5-diamine
CID 112967457
2-N-(4-chloro-2-methylphenyl)-6-methyl-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-2,4-diamine
CID 112930079
3-N-(4-chloro-2-methylphenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112938810
3-N-(5-chloro-2-methylphenyl)-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112966338
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(5-methyl-1,2-oxazol-3-yl)amino]pyridine-4-carboxamide
CID 109178911
3-N-(2-ethoxyphenyl)-5-N-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazine-3,5-diamine
CID 112967564
3-N-(5-chloro-2-methylphenyl)-5-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965997

Frequently Asked Questions

What is the IUPAC name of 3-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-N-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-N-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazine-3,5-diamine (CID 112969486) is 3-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-N-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-N-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-N-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazine-3,5-diamine is Cc1cc(Nc2cnnc(Nc3ccc(Cl)cc3C(F)(F)F)n2)no1.
What is the InChIKey of 3-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-N-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazine-3,5-diamine?
The InChIKey is FJQKUOYUNDWRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3N6O/c1-7-4-11(24-25-7)21-12-6-19-23-13(22-12)20-10-3-2-8(15)5-9(10)14(16,17)18/h2-6H,1H3,(H2,20,21,22,23,24).
What are the key properties of 3-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-N-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazine-3,5-diamine?
3-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-N-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazine-3,5-diamine has a molecular weight of 370.72 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-N-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112969486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).