5-N-(4-propan-2-yloxyphenyl)-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine

C19H18F3N5O — CID 112967859

IUPAC5-N-(4-propan-2-yloxyphenyl)-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
SMILESCC(C)Oc1ccc(Nc2cnnc(Nc3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C19H18F3N5O/c1-12(2)28-16-9-7-14(8-10-16)24-17-11-23-27-18(26-17)25-15-5-3-13(4-6-15)19(20,21)22/h3-12H,1-2H3,(H2,24,25,26,27)
InChIKeyBNUQIWBTKPEFQC-UHFFFAOYSA-N
MW389.38 g/mol
LogP5.16
Rot. Bonds6

About 5-N-(4-propan-2-yloxyphenyl)-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine

5-N-(4-propan-2-yloxyphenyl)-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112967859) has the molecular formula C19H18F3N5O and a molecular weight of 389.38 g/mol. Its IUPAC name is 5-N-(4-propan-2-yloxyphenyl)-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(4-propan-2-yloxyphenyl)-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
PubChem CID112967859
Molecular FormulaC19H18F3N5O
Molecular Weight389.38 g/mol
Exact Mass389.15
IUPAC Name5-N-(4-propan-2-yloxyphenyl)-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
SMILESCC(C)Oc1ccc(Nc2cnnc(Nc3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C19H18F3N5O/c1-12(2)28-16-9-7-14(8-10-16)24-17-11-23-27-18(26-17)25-15-5-3-13(4-6-15)19(20,21)22/h3-12H,1-2H3,(H2,24,25,26,27)
InChIKeyBNUQIWBTKPEFQC-UHFFFAOYSA-N
XLogP5.16
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.38
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-N-(4-methylphenyl)-3-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112962196
3-N-phenyl-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112961676
3-N-(4-ethoxyphenyl)-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967619
3-N-propan-2-yl-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112939023
3-N-(4-fluorophenyl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112965641
1-[4-[[3-(4-propan-2-yloxyanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112967900
5-N-butan-2-yl-3-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112940784
5-N-(3-methylphenyl)-3-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112961990
3-N-(3-methoxyphenyl)-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967266
3-N-(4-ethylphenyl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112964268
5-N-(4-propan-2-yloxyphenyl)-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964970
3-N-(2,4-dimethylphenyl)-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112963071

Frequently Asked Questions

What is the IUPAC name of 5-N-(4-propan-2-yloxyphenyl)-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(4-propan-2-yloxyphenyl)-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine (CID 112967859) is 5-N-(4-propan-2-yloxyphenyl)-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(4-propan-2-yloxyphenyl)-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(4-propan-2-yloxyphenyl)-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine is CC(C)Oc1ccc(Nc2cnnc(Nc3ccc(C(F)(F)F)cc3)n2)cc1.
What is the InChIKey of 5-N-(4-propan-2-yloxyphenyl)-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is BNUQIWBTKPEFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O/c1-12(2)28-16-9-7-14(8-10-16)24-17-11-23-27-18(26-17)25-15-5-3-13(4-6-15)19(20,21)22/h3-12H,1-2H3,(H2,24,25,26,27).
What are the key properties of 5-N-(4-propan-2-yloxyphenyl)-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
5-N-(4-propan-2-yloxyphenyl)-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 389.38 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(4-propan-2-yloxyphenyl)-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112967859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).