3-[3-methoxy-2-(propylamino)propyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

C12H24N4O2S — CID 107511387

IUPAC3-[3-methoxy-2-(propylamino)propyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCNC(COC)CSc1n[nH]c(=O)n1CCC
InChIInChI=1S/C12H24N4O2S/c1-4-6-13-10(8-18-3)9-19-12-15-14-11(17)16(12)7-5-2/h10,13H,4-9H2,1-3H3,(H,14,17)
InChIKeyKSYCWRRYEWQOEL-UHFFFAOYSA-N
MW288.42 g/mol
LogP1.09
Rot. Bonds10

About 3-[3-methoxy-2-(propylamino)propyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

3-[3-methoxy-2-(propylamino)propyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 107511387) has the molecular formula C12H24N4O2S and a molecular weight of 288.42 g/mol. Its IUPAC name is 3-[3-methoxy-2-(propylamino)propyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[3-methoxy-2-(propylamino)propyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID107511387
Molecular FormulaC12H24N4O2S
Molecular Weight288.42 g/mol
Exact Mass288.16
IUPAC Name3-[3-methoxy-2-(propylamino)propyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCNC(COC)CSc1n[nH]c(=O)n1CCC
InChIInChI=1S/C12H24N4O2S/c1-4-6-13-10(8-18-3)9-19-12-15-14-11(17)16(12)7-5-2/h10,13H,4-9H2,1-3H3,(H,14,17)
InChIKeyKSYCWRRYEWQOEL-UHFFFAOYSA-N
XLogP1.09
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-propyl-3-[4-(propylamino)hexylsulfanyl]-1H-1,2,4-triazol-5-one
CID 106808361
3-(2-methylpropylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 78765597
4-methyl-3-[2-(propylamino)butylsulfanyl]-1H-1,2,4-triazol-5-one
CID 64634734
3-[2-cyclopentyl-2-(propylamino)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 104755579
3-(2,2-diethoxyethylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 63630277
3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoic acid
CID 62882396
methyl 2-acetamido-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 65443398
1-methoxy-3-(1-methylimidazol-2-yl)sulfanyl-N-propylpropan-2-amine
CID 107511250
3-(2-amino-3,3-dimethylbutyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 64634515
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-pentan-3-ylacetamide
CID 7455556
3-[2-(tert-butylamino)ethylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 62882908
1-methoxy-N-propyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-amine
CID 107511261

Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-2-(propylamino)propyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[3-methoxy-2-(propylamino)propyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (CID 107511387) is 3-[3-methoxy-2-(propylamino)propyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[3-methoxy-2-(propylamino)propyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[3-methoxy-2-(propylamino)propyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is CCCNC(COC)CSc1n[nH]c(=O)n1CCC.
What is the InChIKey of 3-[3-methoxy-2-(propylamino)propyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is KSYCWRRYEWQOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4O2S/c1-4-6-13-10(8-18-3)9-19-12-15-14-11(17)16(12)7-5-2/h10,13H,4-9H2,1-3H3,(H,14,17).
What are the key properties of 3-[3-methoxy-2-(propylamino)propyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
3-[3-methoxy-2-(propylamino)propyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 288.42 g/mol, XLogP of 1.09, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methoxy-2-(propylamino)propyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 107511387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).