(3S,4R)-4-[[6-(2-hydroxy-4-methylphenyl)-5-methyl-1,2,4-triazin-3-yl]amino]oxan-3-ol

C16H20N4O3 — CID 171763563

IUPAC(3S,4R)-4-[[6-(2-hydroxy-4-methylphenyl)-5-methyl-1,2,4-triazin-3-yl]amino]oxan-3-ol
SMILESCc1ccc(-c2nnc(N[C@@H]3CCOC[C@H]3O)nc2C)c(O)c1
InChIInChI=1S/C16H20N4O3/c1-9-3-4-11(13(21)7-9)15-10(2)17-16(20-19-15)18-12-5-6-23-8-14(12)22/h3-4,7,12,14,21-22H,5-6,8H2,1-2H3,(H,17,18,20)/t12-,14-/m1/s1
InChIKeyZURYJZUFMSCQCU-TZMCWYRMSA-N
MW316.36 g/mol
LogP1.42
Rot. Bonds3

About (3S,4R)-4-[[6-(2-hydroxy-4-methylphenyl)-5-methyl-1,2,4-triazin-3-yl]amino]oxan-3-ol

(3S,4R)-4-[[6-(2-hydroxy-4-methylphenyl)-5-methyl-1,2,4-triazin-3-yl]amino]oxan-3-ol (PubChem CID 171763563) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is (3S,4R)-4-[[6-(2-hydroxy-4-methylphenyl)-5-methyl-1,2,4-triazin-3-yl]amino]oxan-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-[[6-(2-hydroxy-4-methylphenyl)-5-methyl-1,2,4-triazin-3-yl]amino]oxan-3-ol
PubChem CID171763563
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name(3S,4R)-4-[[6-(2-hydroxy-4-methylphenyl)-5-methyl-1,2,4-triazin-3-yl]amino]oxan-3-ol
SMILESCc1ccc(-c2nnc(N[C@@H]3CCOC[C@H]3O)nc2C)c(O)c1
InChIInChI=1S/C16H20N4O3/c1-9-3-4-11(13(21)7-9)15-10(2)17-16(20-19-15)18-12-5-6-23-8-14(12)22/h3-4,7,12,14,21-22H,5-6,8H2,1-2H3,(H,17,18,20)/t12-,14-/m1/s1
InChIKeyZURYJZUFMSCQCU-TZMCWYRMSA-N
XLogP1.42
TPSA100.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[[6-(2-hydroxy-4-methylphenyl)-5-methyl-1,2,4-triazin-3-yl]amino]oxan-3-ol?
The IUPAC name of (3S,4R)-4-[[6-(2-hydroxy-4-methylphenyl)-5-methyl-1,2,4-triazin-3-yl]amino]oxan-3-ol (CID 171763563) is (3S,4R)-4-[[6-(2-hydroxy-4-methylphenyl)-5-methyl-1,2,4-triazin-3-yl]amino]oxan-3-ol.
What is the SMILES notation for (3S,4R)-4-[[6-(2-hydroxy-4-methylphenyl)-5-methyl-1,2,4-triazin-3-yl]amino]oxan-3-ol?
The canonical SMILES for (3S,4R)-4-[[6-(2-hydroxy-4-methylphenyl)-5-methyl-1,2,4-triazin-3-yl]amino]oxan-3-ol is Cc1ccc(-c2nnc(N[C@@H]3CCOC[C@H]3O)nc2C)c(O)c1.
What is the InChIKey of (3S,4R)-4-[[6-(2-hydroxy-4-methylphenyl)-5-methyl-1,2,4-triazin-3-yl]amino]oxan-3-ol?
The InChIKey is ZURYJZUFMSCQCU-TZMCWYRMSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-9-3-4-11(13(21)7-9)15-10(2)17-16(20-19-15)18-12-5-6-23-8-14(12)22/h3-4,7,12,14,21-22H,5-6,8H2,1-2H3,(H,17,18,20)/t12-,14-/m1/s1.
What are the key properties of (3S,4R)-4-[[6-(2-hydroxy-4-methylphenyl)-5-methyl-1,2,4-triazin-3-yl]amino]oxan-3-ol?
(3S,4R)-4-[[6-(2-hydroxy-4-methylphenyl)-5-methyl-1,2,4-triazin-3-yl]amino]oxan-3-ol has a molecular weight of 316.36 g/mol, XLogP of 1.42, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[[6-(2-hydroxy-4-methylphenyl)-5-methyl-1,2,4-triazin-3-yl]amino]oxan-3-ol is sourced from PubChem (CID 171763563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).