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

C9H13N7O2S — CID 80891784

IUPAC3-[(4-amino-6-propan-2-yloxy-1,3,5-triazin-2-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCC(C)Oc1nc(N)nc(Sc2n[nH]c(=O)n2C)n1
InChIInChI=1S/C9H13N7O2S/c1-4(2)18-6-11-5(10)12-7(13-6)19-9-15-14-8(17)16(9)3/h4H,1-3H3,(H,14,17)(H2,10,11,12,13)
InChIKeyWONRFJGCHRWIGU-UHFFFAOYSA-N
MW283.32 g/mol
LogP-0.19
Rot. Bonds4

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

3-[(4-amino-6-propan-2-yloxy-1,3,5-triazin-2-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 80891784) has the molecular formula C9H13N7O2S and a molecular weight of 283.32 g/mol. Its IUPAC name is 3-[(4-amino-6-propan-2-yloxy-1,3,5-triazin-2-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(4-amino-6-propan-2-yloxy-1,3,5-triazin-2-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID80891784
Molecular FormulaC9H13N7O2S
Molecular Weight283.32 g/mol
Exact Mass283.09
IUPAC Name3-[(4-amino-6-propan-2-yloxy-1,3,5-triazin-2-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCC(C)Oc1nc(N)nc(Sc2n[nH]c(=O)n2C)n1
InChIInChI=1S/C9H13N7O2S/c1-4(2)18-6-11-5(10)12-7(13-6)19-9-15-14-8(17)16(9)3/h4H,1-3H3,(H,14,17)(H2,10,11,12,13)
InChIKeyWONRFJGCHRWIGU-UHFFFAOYSA-N
XLogP-0.19
TPSA124.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-6-propan-2-yloxy-1,3,5-triazin-2-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 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) is 3-[(4-amino-6-propan-2-yloxy-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-propan-2-yloxy-1,3,5-triazin-2-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(4-amino-6-propan-2-yloxy-1,3,5-triazin-2-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one is CC(C)Oc1nc(N)nc(Sc2n[nH]c(=O)n2C)n1.
What is the InChIKey of 3-[(4-amino-6-propan-2-yloxy-1,3,5-triazin-2-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is WONRFJGCHRWIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N7O2S/c1-4(2)18-6-11-5(10)12-7(13-6)19-9-15-14-8(17)16(9)3/h4H,1-3H3,(H,14,17)(H2,10,11,12,13).
What are the key properties of 3-[(4-amino-6-propan-2-yloxy-1,3,5-triazin-2-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
3-[(4-amino-6-propan-2-yloxy-1,3,5-triazin-2-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 283.32 g/mol, XLogP of -0.19, 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-propan-2-yloxy-1,3,5-triazin-2-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 80891784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).