3-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one

C8H11N7O2S — CID 80892017

IUPAC3-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCCOc1nc(N)nc(Sc2n[nH]c(=O)n2C)n1
InChIInChI=1S/C8H11N7O2S/c1-3-17-5-10-4(9)11-6(12-5)18-8-14-13-7(16)15(8)2/h3H2,1-2H3,(H,13,16)(H2,9,10,11,12)
InChIKeySVWCMJWVHSOXAN-UHFFFAOYSA-N
MW269.29 g/mol
LogP-0.57
Rot. Bonds4

About 3-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one

3-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 80892017) has the molecular formula C8H11N7O2S and a molecular weight of 269.29 g/mol. Its IUPAC name is 3-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID80892017
Molecular FormulaC8H11N7O2S
Molecular Weight269.29 g/mol
Exact Mass269.07
IUPAC Name3-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCCOc1nc(N)nc(Sc2n[nH]c(=O)n2C)n1
InChIInChI=1S/C8H11N7O2S/c1-3-17-5-10-4(9)11-6(12-5)18-8-14-13-7(16)15(8)2/h3H2,1-2H3,(H,13,16)(H2,9,10,11,12)
InChIKeySVWCMJWVHSOXAN-UHFFFAOYSA-N
XLogP-0.57
TPSA124.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one with MolForge

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Launch Full Analysis

Related Compounds

3-[(4-amino-6-propan-2-yloxy-1,3,5-triazin-2-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 80891784
3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 80892466
3-[(4-amino-6-propan-2-yloxy-1,3,5-triazin-2-yl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 80882926
3-(4-aminopyrimidin-2-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 116798261
3-[(4-hydrazinyl-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 80929135
3-(6-amino-2-ethylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 80937504
3-[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 80928785
3-[2-amino-2-(4-ethoxyphenyl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 64632965
3-(4-aminophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 62896021
4-(1-methyltetrazol-5-yl)sulfanyl-6-propoxy-1,3,5-triazin-2-amine
CID 80887985
3-(4-aminopyrimidin-2-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 116798257
4-ethoxy-6-(1,3,4-thiadiazol-2-ylsulfanyl)-1,3,5-triazin-2-amine
CID 80893125

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one (CID 80892017) is 3-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one is CCOc1nc(N)nc(Sc2n[nH]c(=O)n2C)n1.
What is the InChIKey of 3-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is SVWCMJWVHSOXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N7O2S/c1-3-17-5-10-4(9)11-6(12-5)18-8-14-13-7(16)15(8)2/h3H2,1-2H3,(H,13,16)(H2,9,10,11,12).
What are the key properties of 3-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
3-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 269.29 g/mol, XLogP of -0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 80892017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).