(2S)-2-[[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]amino]-4-methylpentanamide

C16H20FN5O2 — CID 42361087

IUPAC(2S)-2-[[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]amino]-4-methylpentanamide
SMILESCOc1ccc(-c2cnnc(N[C@@H](CC(C)C)C(N)=O)n2)cc1F
InChIInChI=1S/C16H20FN5O2/c1-9(2)6-12(15(18)23)20-16-21-13(8-19-22-16)10-4-5-14(24-3)11(17)7-10/h4-5,7-9,12H,6H2,1-3H3,(H2,18,23)(H,20,21,22)/t12-/m0/s1
InChIKeyZWQPOAHPSDJCEH-LBPRGKRZSA-N
MW333.37 g/mol
LogP2.00
Rot. Bonds7

About (2S)-2-[[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]amino]-4-methylpentanamide

(2S)-2-[[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]amino]-4-methylpentanamide (PubChem CID 42361087) has the molecular formula C16H20FN5O2 and a molecular weight of 333.37 g/mol. Its IUPAC name is (2S)-2-[[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]amino]-4-methylpentanamide
PubChem CID42361087
Molecular FormulaC16H20FN5O2
Molecular Weight333.37 g/mol
Exact Mass333.16
IUPAC Name(2S)-2-[[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]amino]-4-methylpentanamide
SMILESCOc1ccc(-c2cnnc(N[C@@H](CC(C)C)C(N)=O)n2)cc1F
InChIInChI=1S/C16H20FN5O2/c1-9(2)6-12(15(18)23)20-16-21-13(8-19-22-16)10-4-5-14(24-3)11(17)7-10/h4-5,7-9,12H,6H2,1-3H3,(H2,18,23)(H,20,21,22)/t12-/m0/s1
InChIKeyZWQPOAHPSDJCEH-LBPRGKRZSA-N
XLogP2.00
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]amino]-4-methylpentanamide?
The IUPAC name of (2S)-2-[[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]amino]-4-methylpentanamide (CID 42361087) is (2S)-2-[[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]amino]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]amino]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]amino]-4-methylpentanamide is COc1ccc(-c2cnnc(N[C@@H](CC(C)C)C(N)=O)n2)cc1F.
What is the InChIKey of (2S)-2-[[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]amino]-4-methylpentanamide?
The InChIKey is ZWQPOAHPSDJCEH-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20FN5O2/c1-9(2)6-12(15(18)23)20-16-21-13(8-19-22-16)10-4-5-14(24-3)11(17)7-10/h4-5,7-9,12H,6H2,1-3H3,(H2,18,23)(H,20,21,22)/t12-/m0/s1.
What are the key properties of (2S)-2-[[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]amino]-4-methylpentanamide?
(2S)-2-[[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]amino]-4-methylpentanamide has a molecular weight of 333.37 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]amino]-4-methylpentanamide is sourced from PubChem (CID 42361087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).