N-(pyridin-4-ylmethyl)-3-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]pyridin-2-amine

C20H15F3N6 — CID 53319840

IUPACN-(pyridin-4-ylmethyl)-3-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]pyridin-2-amine
SMILESFC(F)(F)c1cccc(-c2n[nH]c(-c3cccnc3NCc3ccncc3)n2)c1
InChIInChI=1S/C20H15F3N6/c21-20(22,23)15-4-1-3-14(11-15)17-27-19(29-28-17)16-5-2-8-25-18(16)26-12-13-6-9-24-10-7-13/h1-11H,12H2,(H,25,26)(H,27,28,29)
InChIKeyUCXDNZBSWBLCCX-UHFFFAOYSA-N
MW396.38 g/mol
LogP4.56
Rot. Bonds5

About N-(pyridin-4-ylmethyl)-3-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]pyridin-2-amine

N-(pyridin-4-ylmethyl)-3-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]pyridin-2-amine (PubChem CID 53319840) has the molecular formula C20H15F3N6 and a molecular weight of 396.38 g/mol. Its IUPAC name is N-(pyridin-4-ylmethyl)-3-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]pyridin-2-amine.

Molecular Properties

Compound NameN-(pyridin-4-ylmethyl)-3-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]pyridin-2-amine
PubChem CID53319840
Molecular FormulaC20H15F3N6
Molecular Weight396.38 g/mol
Exact Mass396.13
IUPAC NameN-(pyridin-4-ylmethyl)-3-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]pyridin-2-amine
SMILESFC(F)(F)c1cccc(-c2n[nH]c(-c3cccnc3NCc3ccncc3)n2)c1
InChIInChI=1S/C20H15F3N6/c21-20(22,23)15-4-1-3-14(11-15)17-27-19(29-28-17)16-5-2-8-25-18(16)26-12-13-6-9-24-10-7-13/h1-11H,12H2,(H,25,26)(H,27,28,29)
InChIKeyUCXDNZBSWBLCCX-UHFFFAOYSA-N
XLogP4.56
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(pyridin-4-ylmethyl)-3-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]pyridin-2-amine?
The IUPAC name of N-(pyridin-4-ylmethyl)-3-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]pyridin-2-amine (CID 53319840) is N-(pyridin-4-ylmethyl)-3-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]pyridin-2-amine.
What is the SMILES notation for N-(pyridin-4-ylmethyl)-3-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]pyridin-2-amine?
The canonical SMILES for N-(pyridin-4-ylmethyl)-3-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]pyridin-2-amine is FC(F)(F)c1cccc(-c2n[nH]c(-c3cccnc3NCc3ccncc3)n2)c1.
What is the InChIKey of N-(pyridin-4-ylmethyl)-3-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]pyridin-2-amine?
The InChIKey is UCXDNZBSWBLCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N6/c21-20(22,23)15-4-1-3-14(11-15)17-27-19(29-28-17)16-5-2-8-25-18(16)26-12-13-6-9-24-10-7-13/h1-11H,12H2,(H,25,26)(H,27,28,29).
What are the key properties of N-(pyridin-4-ylmethyl)-3-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]pyridin-2-amine?
N-(pyridin-4-ylmethyl)-3-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]pyridin-2-amine has a molecular weight of 396.38 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyridin-4-ylmethyl)-3-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]pyridin-2-amine is sourced from PubChem (CID 53319840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).