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

C19H21F3N6O2 — CID 118324538

IUPAC3-methyl-1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]butane-2,3-diol
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cn(CC(O)C(C)(C)O)nn2)c1
InChIInChI=1S/C19H21F3N6O2/c1-11-6-13(14-9-28(27-26-14)10-15(29)18(2,3)30)24-17(7-11)25-16-8-12(4-5-23-16)19(20,21)22/h4-9,15,29-30H,10H2,1-3H3,(H,23,24,25)
InChIKeyBKZOSTNYOMESIT-UHFFFAOYSA-N
MW422.41 g/mol
LogP2.94
Rot. Bonds6

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

3-methyl-1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]butane-2,3-diol (PubChem CID 118324538) has the molecular formula C19H21F3N6O2 and a molecular weight of 422.41 g/mol. Its IUPAC name is 3-methyl-1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]butane-2,3-diol.

Molecular Properties

Compound Name3-methyl-1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]butane-2,3-diol
PubChem CID118324538
Molecular FormulaC19H21F3N6O2
Molecular Weight422.41 g/mol
Exact Mass422.17
IUPAC Name3-methyl-1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]butane-2,3-diol
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cn(CC(O)C(C)(C)O)nn2)c1
InChIInChI=1S/C19H21F3N6O2/c1-11-6-13(14-9-28(27-26-14)10-15(29)18(2,3)30)24-17(7-11)25-16-8-12(4-5-23-16)19(20,21)22/h4-9,15,29-30H,10H2,1-3H3,(H,23,24,25)
InChIKeyBKZOSTNYOMESIT-UHFFFAOYSA-N
XLogP2.94
TPSA108.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]butane-2,3-diol?
The IUPAC name of 3-methyl-1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]butane-2,3-diol (CID 118324538) is 3-methyl-1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]butane-2,3-diol.
What is the SMILES notation for 3-methyl-1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]butane-2,3-diol?
The canonical SMILES for 3-methyl-1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]butane-2,3-diol is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cn(CC(O)C(C)(C)O)nn2)c1.
What is the InChIKey of 3-methyl-1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]butane-2,3-diol?
The InChIKey is BKZOSTNYOMESIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N6O2/c1-11-6-13(14-9-28(27-26-14)10-15(29)18(2,3)30)24-17(7-11)25-16-8-12(4-5-23-16)19(20,21)22/h4-9,15,29-30H,10H2,1-3H3,(H,23,24,25).
What are the key properties of 3-methyl-1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]butane-2,3-diol?
3-methyl-1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]butane-2,3-diol has a molecular weight of 422.41 g/mol, XLogP of 2.94, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]butane-2,3-diol is sourced from PubChem (CID 118324538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).