N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-5-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1,2,4-triazol-3-amine

C20H17F4N7 — CID 67606625

IUPACN-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-5-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1,2,4-triazol-3-amine
SMILESCc1cn(-c2ccc(-c3nc(Nc4cc(C(F)(F)F)ccc4F)n(C)n3)nc2C)cn1
InChIInChI=1S/C20H17F4N7/c1-11-9-31(10-25-11)17-7-6-15(26-12(17)2)18-28-19(30(3)29-18)27-16-8-13(20(22,23)24)4-5-14(16)21/h4-10H,1-3H3,(H,27,28,29)
InChIKeyYANKGDXYBDQGAP-UHFFFAOYSA-N
MW431.40 g/mol
LogP4.58
Rot. Bonds4

About N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-5-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1,2,4-triazol-3-amine

N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-5-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1,2,4-triazol-3-amine (PubChem CID 67606625) has the molecular formula C20H17F4N7 and a molecular weight of 431.40 g/mol. Its IUPAC name is N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-5-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-5-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1,2,4-triazol-3-amine
PubChem CID67606625
Molecular FormulaC20H17F4N7
Molecular Weight431.40 g/mol
Exact Mass431.15
IUPAC NameN-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-5-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1,2,4-triazol-3-amine
SMILESCc1cn(-c2ccc(-c3nc(Nc4cc(C(F)(F)F)ccc4F)n(C)n3)nc2C)cn1
InChIInChI=1S/C20H17F4N7/c1-11-9-31(10-25-11)17-7-6-15(26-12(17)2)18-28-19(30(3)29-18)27-16-8-13(20(22,23)24)4-5-14(16)21/h4-10H,1-3H3,(H,27,28,29)
InChIKeyYANKGDXYBDQGAP-UHFFFAOYSA-N
XLogP4.58
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.40
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-5-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1,2,4-triazol-3-amine?
The IUPAC name of N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-5-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1,2,4-triazol-3-amine (CID 67606625) is N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-5-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-5-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1,2,4-triazol-3-amine?
The canonical SMILES for N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-5-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1,2,4-triazol-3-amine is Cc1cn(-c2ccc(-c3nc(Nc4cc(C(F)(F)F)ccc4F)n(C)n3)nc2C)cn1.
What is the InChIKey of N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-5-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1,2,4-triazol-3-amine?
The InChIKey is YANKGDXYBDQGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4N7/c1-11-9-31(10-25-11)17-7-6-15(26-12(17)2)18-28-19(30(3)29-18)27-16-8-13(20(22,23)24)4-5-14(16)21/h4-10H,1-3H3,(H,27,28,29).
What are the key properties of N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-5-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1,2,4-triazol-3-amine?
N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-5-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1,2,4-triazol-3-amine has a molecular weight of 431.40 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-5-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 67606625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).