methyl (2S)-2-[[5-(2-fluorophenyl)-1,2,4-triazin-3-yl]amino]-3-methylbutanoate

C15H17FN4O2 — CID 25384153

IUPACmethyl (2S)-2-[[5-(2-fluorophenyl)-1,2,4-triazin-3-yl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](Nc1nncc(-c2ccccc2F)n1)C(C)C
InChIInChI=1S/C15H17FN4O2/c1-9(2)13(14(21)22-3)19-15-18-12(8-17-20-15)10-6-4-5-7-11(10)16/h4-9,13H,1-3H3,(H,18,19,20)/t13-/m0/s1
InChIKeyQLIOELDXOMKTMD-ZDUSSCGKSA-N
MW304.32 g/mol
LogP2.29
Rot. Bonds5

About methyl (2S)-2-[[5-(2-fluorophenyl)-1,2,4-triazin-3-yl]amino]-3-methylbutanoate

methyl (2S)-2-[[5-(2-fluorophenyl)-1,2,4-triazin-3-yl]amino]-3-methylbutanoate (PubChem CID 25384153) has the molecular formula C15H17FN4O2 and a molecular weight of 304.32 g/mol. Its IUPAC name is methyl (2S)-2-[[5-(2-fluorophenyl)-1,2,4-triazin-3-yl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[5-(2-fluorophenyl)-1,2,4-triazin-3-yl]amino]-3-methylbutanoate
PubChem CID25384153
Molecular FormulaC15H17FN4O2
Molecular Weight304.32 g/mol
Exact Mass304.13
IUPAC Namemethyl (2S)-2-[[5-(2-fluorophenyl)-1,2,4-triazin-3-yl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](Nc1nncc(-c2ccccc2F)n1)C(C)C
InChIInChI=1S/C15H17FN4O2/c1-9(2)13(14(21)22-3)19-15-18-12(8-17-20-15)10-6-4-5-7-11(10)16/h4-9,13H,1-3H3,(H,18,19,20)/t13-/m0/s1
InChIKeyQLIOELDXOMKTMD-ZDUSSCGKSA-N
XLogP2.29
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[5-(2-fluorophenyl)-1,2,4-triazin-3-yl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[5-(2-fluorophenyl)-1,2,4-triazin-3-yl]amino]-3-methylbutanoate (CID 25384153) is methyl (2S)-2-[[5-(2-fluorophenyl)-1,2,4-triazin-3-yl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[5-(2-fluorophenyl)-1,2,4-triazin-3-yl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[5-(2-fluorophenyl)-1,2,4-triazin-3-yl]amino]-3-methylbutanoate is COC(=O)[C@@H](Nc1nncc(-c2ccccc2F)n1)C(C)C.
What is the InChIKey of methyl (2S)-2-[[5-(2-fluorophenyl)-1,2,4-triazin-3-yl]amino]-3-methylbutanoate?
The InChIKey is QLIOELDXOMKTMD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H17FN4O2/c1-9(2)13(14(21)22-3)19-15-18-12(8-17-20-15)10-6-4-5-7-11(10)16/h4-9,13H,1-3H3,(H,18,19,20)/t13-/m0/s1.
What are the key properties of methyl (2S)-2-[[5-(2-fluorophenyl)-1,2,4-triazin-3-yl]amino]-3-methylbutanoate?
methyl (2S)-2-[[5-(2-fluorophenyl)-1,2,4-triazin-3-yl]amino]-3-methylbutanoate has a molecular weight of 304.32 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[5-(2-fluorophenyl)-1,2,4-triazin-3-yl]amino]-3-methylbutanoate is sourced from PubChem (CID 25384153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).