3-(2-amino-1-pyridin-4-ylpropyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one

C11H15N5OS — CID 62898443

IUPAC3-(2-amino-1-pyridin-4-ylpropyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCC(N)C(Sc1n[nH]c(=O)n1C)c1ccncc1
InChIInChI=1S/C11H15N5OS/c1-7(12)9(8-3-5-13-6-4-8)18-11-15-14-10(17)16(11)2/h3-7,9H,12H2,1-2H3,(H,14,17)
InChIKeySSQZGTVPVGAIGC-UHFFFAOYSA-N
MW265.34 g/mol
LogP0.68
Rot. Bonds4

About 3-(2-amino-1-pyridin-4-ylpropyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one

3-(2-amino-1-pyridin-4-ylpropyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 62898443) has the molecular formula C11H15N5OS and a molecular weight of 265.34 g/mol. Its IUPAC name is 3-(2-amino-1-pyridin-4-ylpropyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-amino-1-pyridin-4-ylpropyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID62898443
Molecular FormulaC11H15N5OS
Molecular Weight265.34 g/mol
Exact Mass265.10
IUPAC Name3-(2-amino-1-pyridin-4-ylpropyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCC(N)C(Sc1n[nH]c(=O)n1C)c1ccncc1
InChIInChI=1S/C11H15N5OS/c1-7(12)9(8-3-5-13-6-4-8)18-11-15-14-10(17)16(11)2/h3-7,9H,12H2,1-2H3,(H,14,17)
InChIKeySSQZGTVPVGAIGC-UHFFFAOYSA-N
XLogP0.68
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-amino-1-(3-bromophenyl)propyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 62898250
3-(3-aminobutan-2-ylsulfanyl)-4-methyl-1H-1,2,4-triazol-5-one
CID 64634355
3-[2-amino-1-(4-bromophenyl)butyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 62898248
3-(2-amino-1-pyridin-3-ylpropyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62882139
3-[2-amino-1-(4-methoxyphenyl)propyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 62882311
3-[2-amino-1-(5-methylfuran-2-yl)butyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 62898440
3-(4-amino-2,2-dimethylhexan-3-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 62898077
N'-hydroxy-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanimidamide
CID 76976872
1-pyrazin-2-ylsulfanyl-1-pyridin-4-ylpropan-2-amine
CID 63380473
3-[4-[(1S)-1-aminoethyl]-2-chlorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 78939006
3-[4-(1-aminoethyl)-2-chlorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 55131511
3-[2-amino-1-(furan-2-yl)propyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 62884246

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-1-pyridin-4-ylpropyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-amino-1-pyridin-4-ylpropyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (CID 62898443) is 3-(2-amino-1-pyridin-4-ylpropyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-amino-1-pyridin-4-ylpropyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-amino-1-pyridin-4-ylpropyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is CC(N)C(Sc1n[nH]c(=O)n1C)c1ccncc1.
What is the InChIKey of 3-(2-amino-1-pyridin-4-ylpropyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is SSQZGTVPVGAIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5OS/c1-7(12)9(8-3-5-13-6-4-8)18-11-15-14-10(17)16(11)2/h3-7,9H,12H2,1-2H3,(H,14,17).
What are the key properties of 3-(2-amino-1-pyridin-4-ylpropyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
3-(2-amino-1-pyridin-4-ylpropyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 265.34 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-1-pyridin-4-ylpropyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62898443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).