3-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one

C13H15N3OS2 — CID 60598267

IUPAC3-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
SMILESCC(=O)C(C)Sc1nnc(-c2cccs2)n1C1CC1
InChIInChI=1S/C13H15N3OS2/c1-8(17)9(2)19-13-15-14-12(11-4-3-7-18-11)16(13)10-5-6-10/h3-4,7,9-10H,5-6H2,1-2H3
InChIKeyRPQUDNFWTCZPPS-UHFFFAOYSA-N
MW293.42 g/mol
LogP3.41
Rot. Bonds5

About 3-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one

3-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one (PubChem CID 60598267) has the molecular formula C13H15N3OS2 and a molecular weight of 293.42 g/mol. Its IUPAC name is 3-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one.

Molecular Properties

Compound Name3-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
PubChem CID60598267
Molecular FormulaC13H15N3OS2
Molecular Weight293.42 g/mol
Exact Mass293.07
IUPAC Name3-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
SMILESCC(=O)C(C)Sc1nnc(-c2cccs2)n1C1CC1
InChIInChI=1S/C13H15N3OS2/c1-8(17)9(2)19-13-15-14-12(11-4-3-7-18-11)16(13)10-5-6-10/h3-4,7,9-10H,5-6H2,1-2H3
InChIKeyRPQUDNFWTCZPPS-UHFFFAOYSA-N
XLogP3.41
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.42
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one with MolForge

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Launch Full Analysis

Related Compounds

1-(1-adamantyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 18270277
(2R)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7649168
(2R)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-propylpropanamide
CID 9383127
(2R)-N-(4-acetylphenyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8878774
(2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-phenylethyl]propanamide
CID 9321523
(2R)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethylphenyl)propan-1-one
CID 8878840
N'-[(2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]benzohydrazide
CID 8879004
(2R)-N-benzyl-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8878822
(2R)-N-(tert-butylcarbamoyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 9383151
(2S)-N-(3-acetylphenyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7649032
(2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethylphenyl)propanamide
CID 7649039
(2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 41291903

Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one?
The IUPAC name of 3-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one (CID 60598267) is 3-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one.
What is the SMILES notation for 3-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one?
The canonical SMILES for 3-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one is CC(=O)C(C)Sc1nnc(-c2cccs2)n1C1CC1.
What is the InChIKey of 3-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one?
The InChIKey is RPQUDNFWTCZPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS2/c1-8(17)9(2)19-13-15-14-12(11-4-3-7-18-11)16(13)10-5-6-10/h3-4,7,9-10H,5-6H2,1-2H3.
What are the key properties of 3-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one?
3-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one has a molecular weight of 293.42 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one is sourced from PubChem (CID 60598267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).