1-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine

C15H11F4N5 — CID 90391459

IUPAC1-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine
SMILESNc1nc(N)n(-c2ccc(-c3ccccc3F)c(C(F)(F)F)c2)n1
InChIInChI=1S/C15H11F4N5/c16-12-4-2-1-3-10(12)9-6-5-8(7-11(9)15(17,18)19)24-14(21)22-13(20)23-24/h1-7H,(H4,20,21,22,23)
InChIKeyUSLIOBVSMOBMNJ-UHFFFAOYSA-N
MW337.28 g/mol
LogP3.26
Rot. Bonds2

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

1-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine (PubChem CID 90391459) has the molecular formula C15H11F4N5 and a molecular weight of 337.28 g/mol. Its IUPAC name is 1-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine
PubChem CID90391459
Molecular FormulaC15H11F4N5
Molecular Weight337.28 g/mol
Exact Mass337.10
IUPAC Name1-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine
SMILESNc1nc(N)n(-c2ccc(-c3ccccc3F)c(C(F)(F)F)c2)n1
InChIInChI=1S/C15H11F4N5/c16-12-4-2-1-3-10(12)9-6-5-8(7-11(9)15(17,18)19)24-14(21)22-13(20)23-24/h1-7H,(H4,20,21,22,23)
InChIKeyUSLIOBVSMOBMNJ-UHFFFAOYSA-N
XLogP3.26
TPSA82.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.28
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine (CID 90391459) is 1-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine is Nc1nc(N)n(-c2ccc(-c3ccccc3F)c(C(F)(F)F)c2)n1.
What is the InChIKey of 1-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine?
The InChIKey is USLIOBVSMOBMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F4N5/c16-12-4-2-1-3-10(12)9-6-5-8(7-11(9)15(17,18)19)24-14(21)22-13(20)23-24/h1-7H,(H4,20,21,22,23).
What are the key properties of 1-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine?
1-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine has a molecular weight of 337.28 g/mol, XLogP of 3.26, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 90391459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).