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

C18H19F3N6O3 — CID 118324599

IUPAC4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]butane-1,2,3-triol
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cn(CC(O)C(O)CO)nn2)c1
InChIInChI=1S/C18H19F3N6O3/c1-10-4-12(13-7-27(26-25-13)8-14(29)15(30)9-28)23-17(5-10)24-16-6-11(2-3-22-16)18(19,20)21/h2-7,14-15,28-30H,8-9H2,1H3,(H,22,23,24)
InChIKeyIXROICNYIUGGSS-UHFFFAOYSA-N
MW424.38 g/mol
LogP1.52
Rot. Bonds7

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

4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]butane-1,2,3-triol (PubChem CID 118324599) has the molecular formula C18H19F3N6O3 and a molecular weight of 424.38 g/mol. Its IUPAC name is 4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]butane-1,2,3-triol.

Molecular Properties

Compound Name4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]butane-1,2,3-triol
PubChem CID118324599
Molecular FormulaC18H19F3N6O3
Molecular Weight424.38 g/mol
Exact Mass424.15
IUPAC Name4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]butane-1,2,3-triol
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cn(CC(O)C(O)CO)nn2)c1
InChIInChI=1S/C18H19F3N6O3/c1-10-4-12(13-7-27(26-25-13)8-14(29)15(30)9-28)23-17(5-10)24-16-6-11(2-3-22-16)18(19,20)21/h2-7,14-15,28-30H,8-9H2,1H3,(H,22,23,24)
InChIKeyIXROICNYIUGGSS-UHFFFAOYSA-N
XLogP1.52
TPSA129.21 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]butane-1,2,3-triol?
The IUPAC name of 4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]butane-1,2,3-triol (CID 118324599) is 4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]butane-1,2,3-triol.
What is the SMILES notation for 4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]butane-1,2,3-triol?
The canonical SMILES for 4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]butane-1,2,3-triol is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cn(CC(O)C(O)CO)nn2)c1.
What is the InChIKey of 4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]butane-1,2,3-triol?
The InChIKey is IXROICNYIUGGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N6O3/c1-10-4-12(13-7-27(26-25-13)8-14(29)15(30)9-28)23-17(5-10)24-16-6-11(2-3-22-16)18(19,20)21/h2-7,14-15,28-30H,8-9H2,1H3,(H,22,23,24).
What are the key properties of 4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]butane-1,2,3-triol?
4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]butane-1,2,3-triol has a molecular weight of 424.38 g/mol, XLogP of 1.52, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]butane-1,2,3-triol is sourced from PubChem (CID 118324599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).