methyl 2-[[2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C12H14N6O4S2 — CID 39758045

IUPACmethyl 2-[[2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)CSc2nnc(C)c(=O)n2N)nc1C
InChIInChI=1S/C12H14N6O4S2/c1-5-8(10(21)22-3)24-11(14-5)15-7(19)4-23-12-17-16-6(2)9(20)18(12)13/h4,13H2,1-3H3,(H,14,15,19)
InChIKeyIHYQKICXVVEEGK-UHFFFAOYSA-N
MW370.42 g/mol
LogP-0.06
Rot. Bonds5

About methyl 2-[[2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[[2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 39758045) has the molecular formula C12H14N6O4S2 and a molecular weight of 370.42 g/mol. Its IUPAC name is methyl 2-[[2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID39758045
Molecular FormulaC12H14N6O4S2
Molecular Weight370.42 g/mol
Exact Mass370.05
IUPAC Namemethyl 2-[[2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)CSc2nnc(C)c(=O)n2N)nc1C
InChIInChI=1S/C12H14N6O4S2/c1-5-8(10(21)22-3)24-11(14-5)15-7(19)4-23-12-17-16-6(2)9(20)18(12)13/h4,13H2,1-3H3,(H,14,15,19)
InChIKeyIHYQKICXVVEEGK-UHFFFAOYSA-N
XLogP-0.06
TPSA142.09 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.42
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze methyl 2-[[2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 40894342
propan-2-yl 2-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 40894347
methyl 4-methyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate
CID 3161322
propan-2-yl 2-[[2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 40894348
methyl 2-[(3-amino-3-sulfanylidenepropanoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 82154875
methyl 2-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 135713530
methyl 4-methyl-2-[[2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate
CID 21012920
methyl 2-[[2-(cyanomethylsulfanyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 82531751
ethyl 2-[[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 17301643
2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 7196648
methyl 2-[(4-methoxy-4-oxobutanoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 108808756
methyl 2-[[2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 3177770

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[[2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 39758045) is methyl 2-[[2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[[2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NC(=O)CSc2nnc(C)c(=O)n2N)nc1C.
What is the InChIKey of methyl 2-[[2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is IHYQKICXVVEEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O4S2/c1-5-8(10(21)22-3)24-11(14-5)15-7(19)4-23-12-17-16-6(2)9(20)18(12)13/h4,13H2,1-3H3,(H,14,15,19).
What are the key properties of methyl 2-[[2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
methyl 2-[[2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 370.42 g/mol, XLogP of -0.06, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 39758045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).