1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]pentane-2,3-diol

C19H21F3N6O2 — CID 118324614

About 1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]pentane-2,3-diol

1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]pentane-2,3-diol (PubChem CID 118324614) has the molecular formula C19H21F3N6O2 and a molecular weight of 422.41 g/mol. Its IUPAC name is 1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]pentane-2,3-diol.

Molecular Properties

• Compound Name: 1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]pentane-2,3-diol
• PubChem CID: 118324614
• Molecular Formula: C19H21F3N6O2
• Molecular Weight: 422.41 g/mol
• Exact Mass: 422.17
• IUPAC Name: 1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]pentane-2,3-diol
• SMILES: CCC(O)C(O)Cn1cc(-c2cc(C)cc(Nc3cc(C(F)(F)F)ccn3)n2)nn1
• InChI: InChI=1S/C19H21F3N6O2/c1-3-15(29)16(30)10-28-9-14(26-27-28)13-6-11(2)7-18(24-13)25-17-8-12(4-5-23-17)19(20,21)22/h4-9,15-16,29-30H,3,10H2,1-2H3,(H,23,24,25)
• InChIKey: UCEYBNGZUGACHJ-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 108.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.41
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]pentane-2,3-diol?

The IUPAC name of 1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]pentane-2,3-diol (CID 118324614) is 1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]pentane-2,3-diol.

What is the SMILES notation for 1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]pentane-2,3-diol?

The canonical SMILES for 1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]pentane-2,3-diol is CCC(O)C(O)Cn1cc(-c2cc(C)cc(Nc3cc(C(F)(F)F)ccn3)n2)nn1.

What is the InChIKey of 1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]pentane-2,3-diol?

The InChIKey is UCEYBNGZUGACHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N6O2/c1-3-15(29)16(30)10-28-9-14(26-27-28)13-6-11(2)7-18(24-13)25-17-8-12(4-5-23-17)19(20,21)22/h4-9,15-16,29-30H,3,10H2,1-2H3,(H,23,24,25).

What are the key properties of 1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]pentane-2,3-diol?

1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]pentane-2,3-diol has a molecular weight of 422.41 g/mol, XLogP of 2.94, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]pentane-2,3-diol is sourced from PubChem (CID 118324614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).