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

C11H17N7O2S — CID 80882926

IUPAC3-[(4-amino-6-propan-2-yloxy-1,3,5-triazin-2-yl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(Sc2nc(N)nc(OC(C)C)n2)n[nH]c1=O
InChIInChI=1S/C11H17N7O2S/c1-4-5-18-10(19)16-17-11(18)21-9-14-7(12)13-8(15-9)20-6(2)3/h6H,4-5H2,1-3H3,(H,16,19)(H2,12,13,14,15)
InChIKeyIOCJQJFALLDYED-UHFFFAOYSA-N
MW311.37 g/mol
LogP0.69
Rot. Bonds6

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

3-[(4-amino-6-propan-2-yloxy-1,3,5-triazin-2-yl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 80882926) has the molecular formula C11H17N7O2S and a molecular weight of 311.37 g/mol. Its IUPAC name is 3-[(4-amino-6-propan-2-yloxy-1,3,5-triazin-2-yl)sulfanyl]-4-propyl-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-propyl-1H-1,2,4-triazol-5-one
PubChem CID80882926
Molecular FormulaC11H17N7O2S
Molecular Weight311.37 g/mol
Exact Mass311.12
IUPAC Name3-[(4-amino-6-propan-2-yloxy-1,3,5-triazin-2-yl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(Sc2nc(N)nc(OC(C)C)n2)n[nH]c1=O
InChIInChI=1S/C11H17N7O2S/c1-4-5-18-10(19)16-17-11(18)21-9-14-7(12)13-8(15-9)20-6(2)3/h6H,4-5H2,1-3H3,(H,16,19)(H2,12,13,14,15)
InChIKeyIOCJQJFALLDYED-UHFFFAOYSA-N
XLogP0.69
TPSA124.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-6-propan-2-yloxy-1,3,5-triazin-2-yl)sulfanyl]-4-propyl-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-propyl-1H-1,2,4-triazol-5-one (CID 80882926) is 3-[(4-amino-6-propan-2-yloxy-1,3,5-triazin-2-yl)sulfanyl]-4-propyl-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-propyl-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-propyl-1H-1,2,4-triazol-5-one is CCCn1c(Sc2nc(N)nc(OC(C)C)n2)n[nH]c1=O.
What is the InChIKey of 3-[(4-amino-6-propan-2-yloxy-1,3,5-triazin-2-yl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is IOCJQJFALLDYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N7O2S/c1-4-5-18-10(19)16-17-11(18)21-9-14-7(12)13-8(15-9)20-6(2)3/h6H,4-5H2,1-3H3,(H,16,19)(H2,12,13,14,15).
What are the key properties of 3-[(4-amino-6-propan-2-yloxy-1,3,5-triazin-2-yl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
3-[(4-amino-6-propan-2-yloxy-1,3,5-triazin-2-yl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 311.37 g/mol, XLogP of 0.69, 6 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-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 80882926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).