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

C16H10F7N5 — CID 118632508

IUPAC3-N-[3-fluoro-5-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2cc(F)c(-c3ccc(C(F)(F)F)cc3)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C16H10F7N5/c17-11-6-9(25-14-26-13(24)27-28-14)5-10(16(21,22)23)12(11)7-1-3-8(4-2-7)15(18,19)20/h1-6H,(H4,24,25,26,27,28)
InChIKeyICYLOPBMFRLIGD-UHFFFAOYSA-N
MW405.28 g/mol
LogP4.97
Rot. Bonds3

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

3-N-[3-fluoro-5-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 118632508) has the molecular formula C16H10F7N5 and a molecular weight of 405.28 g/mol. Its IUPAC name is 3-N-[3-fluoro-5-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[3-fluoro-5-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID118632508
Molecular FormulaC16H10F7N5
Molecular Weight405.28 g/mol
Exact Mass405.08
IUPAC Name3-N-[3-fluoro-5-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2cc(F)c(-c3ccc(C(F)(F)F)cc3)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C16H10F7N5/c17-11-6-9(25-14-26-13(24)27-28-14)5-10(16(21,22)23)12(11)7-1-3-8(4-2-7)15(18,19)20/h1-6H,(H4,24,25,26,27,28)
InChIKeyICYLOPBMFRLIGD-UHFFFAOYSA-N
XLogP4.97
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.28
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-N-[3-fluoro-5-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[3-fluoro-5-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine (CID 118632508) is 3-N-[3-fluoro-5-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[3-fluoro-5-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[3-fluoro-5-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2cc(F)c(-c3ccc(C(F)(F)F)cc3)c(C(F)(F)F)c2)n[nH]1.
What is the InChIKey of 3-N-[3-fluoro-5-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is ICYLOPBMFRLIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F7N5/c17-11-6-9(25-14-26-13(24)27-28-14)5-10(16(21,22)23)12(11)7-1-3-8(4-2-7)15(18,19)20/h1-6H,(H4,24,25,26,27,28).
What are the key properties of 3-N-[3-fluoro-5-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[3-fluoro-5-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 405.28 g/mol, XLogP of 4.97, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-fluoro-5-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 118632508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).