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

C9H13ClN4O2 — CID 166099153

IUPAC(3S,4R)-4-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]oxan-3-ol
SMILESCc1nc(N[C@@H]2CCOC[C@H]2O)nnc1Cl
InChIInChI=1S/C9H13ClN4O2/c1-5-8(10)13-14-9(11-5)12-6-2-3-16-4-7(6)15/h6-7,15H,2-4H2,1H3,(H,11,12,14)/t6-,7-/m1/s1
InChIKeyBHFRLUOQGXQNKJ-RNFRBKRXSA-N
MW244.68 g/mol
LogP0.40
Rot. Bonds2

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

(3S,4R)-4-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]oxan-3-ol (PubChem CID 166099153) has the molecular formula C9H13ClN4O2 and a molecular weight of 244.68 g/mol. Its IUPAC name is (3S,4R)-4-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]oxan-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]oxan-3-ol
PubChem CID166099153
Molecular FormulaC9H13ClN4O2
Molecular Weight244.68 g/mol
Exact Mass244.07
IUPAC Name(3S,4R)-4-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]oxan-3-ol
SMILESCc1nc(N[C@@H]2CCOC[C@H]2O)nnc1Cl
InChIInChI=1S/C9H13ClN4O2/c1-5-8(10)13-14-9(11-5)12-6-2-3-16-4-7(6)15/h6-7,15H,2-4H2,1H3,(H,11,12,14)/t6-,7-/m1/s1
InChIKeyBHFRLUOQGXQNKJ-RNFRBKRXSA-N
XLogP0.40
TPSA80.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.68
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]oxan-3-ol?
The IUPAC name of (3S,4R)-4-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]oxan-3-ol (CID 166099153) is (3S,4R)-4-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]oxan-3-ol.
What is the SMILES notation for (3S,4R)-4-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]oxan-3-ol?
The canonical SMILES for (3S,4R)-4-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]oxan-3-ol is Cc1nc(N[C@@H]2CCOC[C@H]2O)nnc1Cl.
What is the InChIKey of (3S,4R)-4-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]oxan-3-ol?
The InChIKey is BHFRLUOQGXQNKJ-RNFRBKRXSA-N. The full InChI is InChI=1S/C9H13ClN4O2/c1-5-8(10)13-14-9(11-5)12-6-2-3-16-4-7(6)15/h6-7,15H,2-4H2,1H3,(H,11,12,14)/t6-,7-/m1/s1.
What are the key properties of (3S,4R)-4-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]oxan-3-ol?
(3S,4R)-4-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]oxan-3-ol has a molecular weight of 244.68 g/mol, XLogP of 0.40, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]oxan-3-ol is sourced from PubChem (CID 166099153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).