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

C17H13ClF3N5 — CID 112966338

IUPAC3-N-(5-chloro-2-methylphenyl)-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
SMILESCc1ccc(Cl)cc1Nc1nncc(Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C17H13ClF3N5/c1-10-5-6-12(18)8-14(10)24-16-25-15(9-22-26-16)23-13-4-2-3-11(7-13)17(19,20)21/h2-9H,1H3,(H2,23,24,25,26)
InChIKeyQYVLOIXWTSAOBP-UHFFFAOYSA-N
MW379.77 g/mol
LogP5.34
Rot. Bonds4

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

3-N-(5-chloro-2-methylphenyl)-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112966338) has the molecular formula C17H13ClF3N5 and a molecular weight of 379.77 g/mol. Its IUPAC name is 3-N-(5-chloro-2-methylphenyl)-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(5-chloro-2-methylphenyl)-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
PubChem CID112966338
Molecular FormulaC17H13ClF3N5
Molecular Weight379.77 g/mol
Exact Mass379.08
IUPAC Name3-N-(5-chloro-2-methylphenyl)-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
SMILESCc1ccc(Cl)cc1Nc1nncc(Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C17H13ClF3N5/c1-10-5-6-12(18)8-14(10)24-16-25-15(9-22-26-16)23-13-4-2-3-11(7-13)17(19,20)21/h2-9H,1H3,(H2,23,24,25,26)
InChIKeyQYVLOIXWTSAOBP-UHFFFAOYSA-N
XLogP5.34
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.77
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-N-(5-chloro-2-methylphenyl)-5-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965997
3-N-(3-chloro-4-fluorophenyl)-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112966677
5-N-(3,4-difluorophenyl)-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112968245
5-N-(5-chloro-2-methylphenyl)-3-N-(2,6-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966307
3-N-[(4-chlorophenyl)methyl]-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112950695
5-N-(5-chloro-2-methylphenyl)-3-N-(2,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963744
3-N-(5-chloro-2-methylphenyl)-5-N-(2,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963144
3-N-(5-chloro-2-methylphenyl)-5-N-(2,5-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966363
3-N-propyl-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112938631
5-N-(3-chlorophenyl)-3-N-(2,5-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965905
5-N-(5-chloro-2-methylphenyl)-3-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963575
5-N-tert-butyl-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112958954

Frequently Asked Questions

What is the IUPAC name of 3-N-(5-chloro-2-methylphenyl)-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(5-chloro-2-methylphenyl)-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine (CID 112966338) is 3-N-(5-chloro-2-methylphenyl)-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(5-chloro-2-methylphenyl)-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(5-chloro-2-methylphenyl)-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine is Cc1ccc(Cl)cc1Nc1nncc(Nc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 3-N-(5-chloro-2-methylphenyl)-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is QYVLOIXWTSAOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N5/c1-10-5-6-12(18)8-14(10)24-16-25-15(9-22-26-16)23-13-4-2-3-11(7-13)17(19,20)21/h2-9H,1H3,(H2,23,24,25,26).
What are the key properties of 3-N-(5-chloro-2-methylphenyl)-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
3-N-(5-chloro-2-methylphenyl)-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 379.77 g/mol, XLogP of 5.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(5-chloro-2-methylphenyl)-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112966338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).