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

C8H13ClN4O — CID 171763596

IUPAC(2S)-3-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-2-methylpropan-1-ol
SMILESCc1nc(NC[C@H](C)CO)nnc1Cl
InChIInChI=1S/C8H13ClN4O/c1-5(4-14)3-10-8-11-6(2)7(9)12-13-8/h5,14H,3-4H2,1-2H3,(H,10,11,13)/t5-/m0/s1
InChIKeyKOMCLXWIWPDOGE-YFKPBYRVSA-N
MW216.67 g/mol
LogP0.87
Rot. Bonds4

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

(2S)-3-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-2-methylpropan-1-ol (PubChem CID 171763596) has the molecular formula C8H13ClN4O and a molecular weight of 216.67 g/mol. Its IUPAC name is (2S)-3-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-2-methylpropan-1-ol.

Molecular Properties

Compound Name(2S)-3-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-2-methylpropan-1-ol
PubChem CID171763596
Molecular FormulaC8H13ClN4O
Molecular Weight216.67 g/mol
Exact Mass216.08
IUPAC Name(2S)-3-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-2-methylpropan-1-ol
SMILESCc1nc(NC[C@H](C)CO)nnc1Cl
InChIInChI=1S/C8H13ClN4O/c1-5(4-14)3-10-8-11-6(2)7(9)12-13-8/h5,14H,3-4H2,1-2H3,(H,10,11,13)/t5-/m0/s1
InChIKeyKOMCLXWIWPDOGE-YFKPBYRVSA-N
XLogP0.87
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.67
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-2-methylpropan-1-ol?
The IUPAC name of (2S)-3-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-2-methylpropan-1-ol (CID 171763596) is (2S)-3-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-2-methylpropan-1-ol.
What is the SMILES notation for (2S)-3-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-2-methylpropan-1-ol?
The canonical SMILES for (2S)-3-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-2-methylpropan-1-ol is Cc1nc(NC[C@H](C)CO)nnc1Cl.
What is the InChIKey of (2S)-3-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-2-methylpropan-1-ol?
The InChIKey is KOMCLXWIWPDOGE-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H13ClN4O/c1-5(4-14)3-10-8-11-6(2)7(9)12-13-8/h5,14H,3-4H2,1-2H3,(H,10,11,13)/t5-/m0/s1.
What are the key properties of (2S)-3-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-2-methylpropan-1-ol?
(2S)-3-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-2-methylpropan-1-ol has a molecular weight of 216.67 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-2-methylpropan-1-ol is sourced from PubChem (CID 171763596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).