2-[[4-amino-6-[(4-methoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide

C19H18FN5O3S — CID 35136848

IUPAC2-[[4-amino-6-[(4-methoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESCOc1ccc(Cc2nnc(SCC(=O)Nc3ccc(F)cc3)n(N)c2=O)cc1
InChIInChI=1S/C19H18FN5O3S/c1-28-15-8-2-12(3-9-15)10-16-18(27)25(21)19(24-23-16)29-11-17(26)22-14-6-4-13(20)5-7-14/h2-9H,10-11,21H2,1H3,(H,22,26)
InChIKeyGLNBCJGMERSNLW-UHFFFAOYSA-N
MW415.45 g/mol
LogP1.82
Rot. Bonds7

About 2-[[4-amino-6-[(4-methoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide

2-[[4-amino-6-[(4-methoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide (PubChem CID 35136848) has the molecular formula C19H18FN5O3S and a molecular weight of 415.45 g/mol. Its IUPAC name is 2-[[4-amino-6-[(4-methoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-6-[(4-methoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
PubChem CID35136848
Molecular FormulaC19H18FN5O3S
Molecular Weight415.45 g/mol
Exact Mass415.11
IUPAC Name2-[[4-amino-6-[(4-methoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESCOc1ccc(Cc2nnc(SCC(=O)Nc3ccc(F)cc3)n(N)c2=O)cc1
InChIInChI=1S/C19H18FN5O3S/c1-28-15-8-2-12(3-9-15)10-16-18(27)25(21)19(24-23-16)29-11-17(26)22-14-6-4-13(20)5-7-14/h2-9H,10-11,21H2,1H3,(H,22,26)
InChIKeyGLNBCJGMERSNLW-UHFFFAOYSA-N
XLogP1.82
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-6-[(4-methoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[[4-amino-6-[(4-methoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide (CID 35136848) is 2-[[4-amino-6-[(4-methoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[4-amino-6-[(4-methoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[[4-amino-6-[(4-methoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide is COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(F)cc3)n(N)c2=O)cc1.
What is the InChIKey of 2-[[4-amino-6-[(4-methoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
The InChIKey is GLNBCJGMERSNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O3S/c1-28-15-8-2-12(3-9-15)10-16-18(27)25(21)19(24-23-16)29-11-17(26)22-14-6-4-13(20)5-7-14/h2-9H,10-11,21H2,1H3,(H,22,26).
What are the key properties of 2-[[4-amino-6-[(4-methoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
2-[[4-amino-6-[(4-methoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide has a molecular weight of 415.45 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-6-[(4-methoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 35136848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).