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

C17H13ClF3N5 — CID 112950695

IUPAC3-N-[(4-chlorophenyl)methyl]-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
SMILESFC(F)(F)c1cccc(Nc2cnnc(NCc3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C17H13ClF3N5/c18-13-6-4-11(5-7-13)9-22-16-25-15(10-23-26-16)24-14-3-1-2-12(8-14)17(19,20)21/h1-8,10H,9H2,(H2,22,24,25,26)
InChIKeySZBBXMGQDVUZJI-UHFFFAOYSA-N
MW379.77 g/mol
LogP4.90
Rot. Bonds5

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

3-N-[(4-chlorophenyl)methyl]-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112950695) has the molecular formula C17H13ClF3N5 and a molecular weight of 379.77 g/mol. Its IUPAC name is 3-N-[(4-chlorophenyl)methyl]-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-[(4-chlorophenyl)methyl]-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
PubChem CID112950695
Molecular FormulaC17H13ClF3N5
Molecular Weight379.77 g/mol
Exact Mass379.08
IUPAC Name3-N-[(4-chlorophenyl)methyl]-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
SMILESFC(F)(F)c1cccc(Nc2cnnc(NCc3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C17H13ClF3N5/c18-13-6-4-11(5-7-13)9-22-16-25-15(10-23-26-16)24-14-3-1-2-12(8-14)17(19,20)21/h1-8,10H,9H2,(H2,22,24,25,26)
InChIKeySZBBXMGQDVUZJI-UHFFFAOYSA-N
XLogP4.90
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.77
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-N-[(4-methylphenyl)methyl]-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112948817
3-N-(3-chloro-4-fluorophenyl)-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112966677
3-N-propyl-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112938631
3-[[3-[(4-chlorophenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112950728
5-N-(3,4-difluorophenyl)-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112968245
3-N-(furan-2-ylmethyl)-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112947460
3-N-(5-chloro-2-methylphenyl)-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112966338
5-N-[(4-chlorophenyl)methyl]-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112950572
3-N-[(4-chlorophenyl)methyl]-5-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112950694
5-N-(pyridin-3-ylmethyl)-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112952258
3-N-[(4-chlorophenyl)methyl]-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112950656
5-N-(3-chloro-4-methylphenyl)-3-N-[(4-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950677

Frequently Asked Questions

What is the IUPAC name of 3-N-[(4-chlorophenyl)methyl]-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-[(4-chlorophenyl)methyl]-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine (CID 112950695) is 3-N-[(4-chlorophenyl)methyl]-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-[(4-chlorophenyl)methyl]-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-[(4-chlorophenyl)methyl]-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine is FC(F)(F)c1cccc(Nc2cnnc(NCc3ccc(Cl)cc3)n2)c1.
What is the InChIKey of 3-N-[(4-chlorophenyl)methyl]-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is SZBBXMGQDVUZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N5/c18-13-6-4-11(5-7-13)9-22-16-25-15(10-23-26-16)24-14-3-1-2-12(8-14)17(19,20)21/h1-8,10H,9H2,(H2,22,24,25,26).
What are the key properties of 3-N-[(4-chlorophenyl)methyl]-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
3-N-[(4-chlorophenyl)methyl]-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 379.77 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(4-chlorophenyl)methyl]-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112950695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).