3-(1-amino-1-phenylpropan-2-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one

C14H20N4OS — CID 64634916

IUPAC3-(1-amino-1-phenylpropan-2-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(Sc1n[nH]c(=O)n1C(C)C)C(N)c1ccccc1
InChIInChI=1S/C14H20N4OS/c1-9(2)18-13(19)16-17-14(18)20-10(3)12(15)11-7-5-4-6-8-11/h4-10,12H,15H2,1-3H3,(H,16,19)
InChIKeyNUZKWJHZOFGJSN-UHFFFAOYSA-N
MW292.41 g/mol
LogP2.33
Rot. Bonds5

About 3-(1-amino-1-phenylpropan-2-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one

3-(1-amino-1-phenylpropan-2-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 64634916) has the molecular formula C14H20N4OS and a molecular weight of 292.41 g/mol. Its IUPAC name is 3-(1-amino-1-phenylpropan-2-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(1-amino-1-phenylpropan-2-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID64634916
Molecular FormulaC14H20N4OS
Molecular Weight292.41 g/mol
Exact Mass292.14
IUPAC Name3-(1-amino-1-phenylpropan-2-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(Sc1n[nH]c(=O)n1C(C)C)C(N)c1ccccc1
InChIInChI=1S/C14H20N4OS/c1-9(2)18-13(19)16-17-14(18)20-10(3)12(15)11-7-5-4-6-8-11/h4-10,12H,15H2,1-3H3,(H,16,19)
InChIKeyNUZKWJHZOFGJSN-UHFFFAOYSA-N
XLogP2.33
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-amino-1-phenylpropan-2-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(1-amino-1-phenylpropan-2-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 64634916) is 3-(1-amino-1-phenylpropan-2-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(1-amino-1-phenylpropan-2-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(1-amino-1-phenylpropan-2-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is CC(Sc1n[nH]c(=O)n1C(C)C)C(N)c1ccccc1.
What is the InChIKey of 3-(1-amino-1-phenylpropan-2-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is NUZKWJHZOFGJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4OS/c1-9(2)18-13(19)16-17-14(18)20-10(3)12(15)11-7-5-4-6-8-11/h4-10,12H,15H2,1-3H3,(H,16,19).
What are the key properties of 3-(1-amino-1-phenylpropan-2-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-(1-amino-1-phenylpropan-2-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 292.41 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-amino-1-phenylpropan-2-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 64634916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).