1-methyl-4-[[3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexan-1-ol

C20H21F3N4O — CID 71235282

IUPAC1-methyl-4-[[3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexan-1-ol
SMILESCC1(O)CCC(Nc2ccc3nnc(-c4cccc(C(F)(F)F)c4)n3c2)CC1
InChIInChI=1S/C20H21F3N4O/c1-19(28)9-7-15(8-10-19)24-16-5-6-17-25-26-18(27(17)12-16)13-3-2-4-14(11-13)20(21,22)23/h2-6,11-12,15,24,28H,7-10H2,1H3
InChIKeyIWQQAFVEJVPPRE-UHFFFAOYSA-N
MW390.41 g/mol
LogP4.52
Rot. Bonds3

About 1-methyl-4-[[3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexan-1-ol

1-methyl-4-[[3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexan-1-ol (PubChem CID 71235282) has the molecular formula C20H21F3N4O and a molecular weight of 390.41 g/mol. Its IUPAC name is 1-methyl-4-[[3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name1-methyl-4-[[3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexan-1-ol
PubChem CID71235282
Molecular FormulaC20H21F3N4O
Molecular Weight390.41 g/mol
Exact Mass390.17
IUPAC Name1-methyl-4-[[3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexan-1-ol
SMILESCC1(O)CCC(Nc2ccc3nnc(-c4cccc(C(F)(F)F)c4)n3c2)CC1
InChIInChI=1S/C20H21F3N4O/c1-19(28)9-7-15(8-10-19)24-16-5-6-17-25-26-18(27(17)12-16)13-3-2-4-14(11-13)20(21,22)23/h2-6,11-12,15,24,28H,7-10H2,1H3
InChIKeyIWQQAFVEJVPPRE-UHFFFAOYSA-N
XLogP4.52
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexan-1-ol?
The IUPAC name of 1-methyl-4-[[3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexan-1-ol (CID 71235282) is 1-methyl-4-[[3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 1-methyl-4-[[3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 1-methyl-4-[[3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexan-1-ol is CC1(O)CCC(Nc2ccc3nnc(-c4cccc(C(F)(F)F)c4)n3c2)CC1.
What is the InChIKey of 1-methyl-4-[[3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexan-1-ol?
The InChIKey is IWQQAFVEJVPPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O/c1-19(28)9-7-15(8-10-19)24-16-5-6-17-25-26-18(27(17)12-16)13-3-2-4-14(11-13)20(21,22)23/h2-6,11-12,15,24,28H,7-10H2,1H3.
What are the key properties of 1-methyl-4-[[3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexan-1-ol?
1-methyl-4-[[3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexan-1-ol has a molecular weight of 390.41 g/mol, XLogP of 4.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 71235282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).