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

C13H12F3N5 — CID 112939226

IUPAC5-N-cyclopropyl-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
SMILESFC(F)(F)c1cccc(Nc2nncc(NC3CC3)n2)c1
InChIInChI=1S/C13H12F3N5/c14-13(15,16)8-2-1-3-10(6-8)19-12-20-11(7-17-21-12)18-9-4-5-9/h1-3,6-7,9H,4-5H2,(H2,18,19,20,21)
InChIKeyPEIDSOKCMOTFGZ-UHFFFAOYSA-N
MW295.27 g/mol
LogP3.21
Rot. Bonds4

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

5-N-cyclopropyl-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112939226) has the molecular formula C13H12F3N5 and a molecular weight of 295.27 g/mol. Its IUPAC name is 5-N-cyclopropyl-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-cyclopropyl-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
PubChem CID112939226
Molecular FormulaC13H12F3N5
Molecular Weight295.27 g/mol
Exact Mass295.10
IUPAC Name5-N-cyclopropyl-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
SMILESFC(F)(F)c1cccc(Nc2nncc(NC3CC3)n2)c1
InChIInChI=1S/C13H12F3N5/c14-13(15,16)8-2-1-3-10(6-8)19-12-20-11(7-17-21-12)18-9-4-5-9/h1-3,6-7,9H,4-5H2,(H2,18,19,20,21)
InChIKeyPEIDSOKCMOTFGZ-UHFFFAOYSA-N
XLogP3.21
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.27
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-N-cyclopentyl-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112941558
5-N-tert-butyl-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112958954
5-N-(3,4-difluorophenyl)-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112968245
5-N-propyl-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112938432
3-N-(3-bromophenyl)-5-N-cycloheptyl-1,2,4-triazine-3,5-diamine
CID 112959218
3-N-(3-chloro-4-fluorophenyl)-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112966677
5-N-(5-methyl-1,2-oxazol-3-yl)-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112968246
5-N-cyclopropyl-3-N-(2,6-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112939280
5-N-(pyridin-3-ylmethyl)-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112952258
4-N-cyclopropyl-2-phenyl-6-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 112879538
5-N-cyclopentyl-3-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112941612
2-N-cycloheptyl-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112899975

Frequently Asked Questions

What is the IUPAC name of 5-N-cyclopropyl-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-cyclopropyl-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine (CID 112939226) is 5-N-cyclopropyl-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-cyclopropyl-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-cyclopropyl-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine is FC(F)(F)c1cccc(Nc2nncc(NC3CC3)n2)c1.
What is the InChIKey of 5-N-cyclopropyl-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is PEIDSOKCMOTFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N5/c14-13(15,16)8-2-1-3-10(6-8)19-12-20-11(7-17-21-12)18-9-4-5-9/h1-3,6-7,9H,4-5H2,(H2,18,19,20,21).
What are the key properties of 5-N-cyclopropyl-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
5-N-cyclopropyl-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 295.27 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-cyclopropyl-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112939226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).