3-N-(2,5-dimethoxyphenyl)-1-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine

C16H15F3N6O2 — CID 58976673

IUPAC3-N-(2,5-dimethoxyphenyl)-1-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine
SMILESCOc1ccc(OC)c(Nc2nc(N)n(-c3cccc(C(F)(F)F)n3)n2)c1
InChIInChI=1S/C16H15F3N6O2/c1-26-9-6-7-11(27-2)10(8-9)21-15-23-14(20)25(24-15)13-5-3-4-12(22-13)16(17,18)19/h3-8H,1-2H3,(H3,20,21,23,24)
InChIKeyHNGZOHVNKFGCFS-UHFFFAOYSA-N
MW380.33 g/mol
LogP3.02
Rot. Bonds5

About 3-N-(2,5-dimethoxyphenyl)-1-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine

3-N-(2,5-dimethoxyphenyl)-1-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine (PubChem CID 58976673) has the molecular formula C16H15F3N6O2 and a molecular weight of 380.33 g/mol. Its IUPAC name is 3-N-(2,5-dimethoxyphenyl)-1-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-(2,5-dimethoxyphenyl)-1-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine
PubChem CID58976673
Molecular FormulaC16H15F3N6O2
Molecular Weight380.33 g/mol
Exact Mass380.12
IUPAC Name3-N-(2,5-dimethoxyphenyl)-1-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine
SMILESCOc1ccc(OC)c(Nc2nc(N)n(-c3cccc(C(F)(F)F)n3)n2)c1
InChIInChI=1S/C16H15F3N6O2/c1-26-9-6-7-11(27-2)10(8-9)21-15-23-14(20)25(24-15)13-5-3-4-12(22-13)16(17,18)19/h3-8H,1-2H3,(H3,20,21,23,24)
InChIKeyHNGZOHVNKFGCFS-UHFFFAOYSA-N
XLogP3.02
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.33
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-N-(2,5-dimethoxyphenyl)-1-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-(2,5-dimethoxyphenyl)-1-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine (CID 58976673) is 3-N-(2,5-dimethoxyphenyl)-1-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-(2,5-dimethoxyphenyl)-1-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-(2,5-dimethoxyphenyl)-1-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine is COc1ccc(OC)c(Nc2nc(N)n(-c3cccc(C(F)(F)F)n3)n2)c1.
What is the InChIKey of 3-N-(2,5-dimethoxyphenyl)-1-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine?
The InChIKey is HNGZOHVNKFGCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N6O2/c1-26-9-6-7-11(27-2)10(8-9)21-15-23-14(20)25(24-15)13-5-3-4-12(22-13)16(17,18)19/h3-8H,1-2H3,(H3,20,21,23,24).
What are the key properties of 3-N-(2,5-dimethoxyphenyl)-1-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine?
3-N-(2,5-dimethoxyphenyl)-1-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine has a molecular weight of 380.33 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2,5-dimethoxyphenyl)-1-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 58976673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).