3-N-[4-(3,4-difluorophenyl)-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine

C15H10F5N5 — CID 118632482

IUPAC3-N-[4-(3,4-difluorophenyl)-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(-c3ccc(F)c(F)c3)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C15H10F5N5/c16-11-4-1-7(5-12(11)17)9-3-2-8(6-10(9)15(18,19)20)22-14-23-13(21)24-25-14/h1-6H,(H4,21,22,23,24,25)
InChIKeyUZDCFRIZBUCBSV-UHFFFAOYSA-N
MW355.27 g/mol
LogP4.09
Rot. Bonds3

About 3-N-[4-(3,4-difluorophenyl)-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine

3-N-[4-(3,4-difluorophenyl)-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 118632482) has the molecular formula C15H10F5N5 and a molecular weight of 355.27 g/mol. Its IUPAC name is 3-N-[4-(3,4-difluorophenyl)-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[4-(3,4-difluorophenyl)-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID118632482
Molecular FormulaC15H10F5N5
Molecular Weight355.27 g/mol
Exact Mass355.09
IUPAC Name3-N-[4-(3,4-difluorophenyl)-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(-c3ccc(F)c(F)c3)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C15H10F5N5/c16-11-4-1-7(5-12(11)17)9-3-2-8(6-10(9)15(18,19)20)22-14-23-13(21)24-25-14/h1-6H,(H4,21,22,23,24,25)
InChIKeyUZDCFRIZBUCBSV-UHFFFAOYSA-N
XLogP4.09
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.27
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-N-[4-(3,4-difluorophenyl)-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[4-(3,4-difluorophenyl)-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (CID 118632482) is 3-N-[4-(3,4-difluorophenyl)-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[4-(3,4-difluorophenyl)-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[4-(3,4-difluorophenyl)-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2ccc(-c3ccc(F)c(F)c3)c(C(F)(F)F)c2)n[nH]1.
What is the InChIKey of 3-N-[4-(3,4-difluorophenyl)-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is UZDCFRIZBUCBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F5N5/c16-11-4-1-7(5-12(11)17)9-3-2-8(6-10(9)15(18,19)20)22-14-23-13(21)24-25-14/h1-6H,(H4,21,22,23,24,25).
What are the key properties of 3-N-[4-(3,4-difluorophenyl)-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[4-(3,4-difluorophenyl)-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 355.27 g/mol, XLogP of 4.09, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-(3,4-difluorophenyl)-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 118632482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).