3-(2-amino-1-thiophen-2-ylbutyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one

C13H18N4OS2 — CID 62884252

IUPAC3-(2-amino-1-thiophen-2-ylbutyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESCCC(N)C(Sc1n[nH]c(=O)n1C1CC1)c1cccs1
InChIInChI=1S/C13H18N4OS2/c1-2-9(14)11(10-4-3-7-19-10)20-13-16-15-12(18)17(13)8-5-6-8/h3-4,7-9,11H,2,5-6,14H2,1H3,(H,15,18)
InChIKeyRNLOUHQQFGPFJO-UHFFFAOYSA-N
MW310.45 g/mol
LogP2.54
Rot. Bonds6

About 3-(2-amino-1-thiophen-2-ylbutyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one

3-(2-amino-1-thiophen-2-ylbutyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (PubChem CID 62884252) has the molecular formula C13H18N4OS2 and a molecular weight of 310.45 g/mol. Its IUPAC name is 3-(2-amino-1-thiophen-2-ylbutyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-amino-1-thiophen-2-ylbutyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
PubChem CID62884252
Molecular FormulaC13H18N4OS2
Molecular Weight310.45 g/mol
Exact Mass310.09
IUPAC Name3-(2-amino-1-thiophen-2-ylbutyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESCCC(N)C(Sc1n[nH]c(=O)n1C1CC1)c1cccs1
InChIInChI=1S/C13H18N4OS2/c1-2-9(14)11(10-4-3-7-19-10)20-13-16-15-12(18)17(13)8-5-6-8/h3-4,7-9,11H,2,5-6,14H2,1H3,(H,15,18)
InChIKeyRNLOUHQQFGPFJO-UHFFFAOYSA-N
XLogP2.54
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.45
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(2-amino-1-thiophen-2-ylbutyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one with MolForge

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Launch Full Analysis

Related Compounds

3-[2-amino-1-(2-methylphenyl)propyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62882318
3-(2-amino-1-pyridin-3-ylpropyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62882139
3-(2-aminophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62882476
ethyl 2-amino-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 62882223
4-cyclopropyl-3-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 40749397
1-(oxan-4-ylsulfanyl)-1-thiophen-2-ylbutan-2-amine
CID 62995172
3-[2-amino-1-(2-chlorophenyl)ethyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62883560
4-cyclopropyl-3-[2-(ethylamino)-2-phenylethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 64633944
4-cyclopropyl-3-(2,2-dimethoxyethylsulfanyl)-1H-1,2,4-triazol-5-one
CID 66222369
3-(2-amino-1-pyridin-3-ylethyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62884607
3-(2-amino-3-methoxy-3-methylbutyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 114228909
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxypropanimidamide
CID 76975693

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-1-thiophen-2-ylbutyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-amino-1-thiophen-2-ylbutyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (CID 62884252) is 3-(2-amino-1-thiophen-2-ylbutyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-amino-1-thiophen-2-ylbutyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-amino-1-thiophen-2-ylbutyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is CCC(N)C(Sc1n[nH]c(=O)n1C1CC1)c1cccs1.
What is the InChIKey of 3-(2-amino-1-thiophen-2-ylbutyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The InChIKey is RNLOUHQQFGPFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS2/c1-2-9(14)11(10-4-3-7-19-10)20-13-16-15-12(18)17(13)8-5-6-8/h3-4,7-9,11H,2,5-6,14H2,1H3,(H,15,18).
What are the key properties of 3-(2-amino-1-thiophen-2-ylbutyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
3-(2-amino-1-thiophen-2-ylbutyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one has a molecular weight of 310.45 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-1-thiophen-2-ylbutyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62884252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).