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

C15H19N3OS2 — CID 662570

IUPAC3,3-dimethyl-1-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
SMILESC=CCn1c(SCC(=O)C(C)(C)C)nnc1-c1cccs1
InChIInChI=1S/C15H19N3OS2/c1-5-8-18-13(11-7-6-9-20-11)16-17-14(18)21-10-12(19)15(2,3)4/h5-7,9H,1,8,10H2,2-4H3
InChIKeyOJLJEBJISLMZNM-UHFFFAOYSA-N
MW321.47 g/mol
LogP3.90
Rot. Bonds6

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

3,3-dimethyl-1-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one (PubChem CID 662570) has the molecular formula C15H19N3OS2 and a molecular weight of 321.47 g/mol. Its IUPAC name is 3,3-dimethyl-1-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
PubChem CID662570
Molecular FormulaC15H19N3OS2
Molecular Weight321.47 g/mol
Exact Mass321.10
IUPAC Name3,3-dimethyl-1-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
SMILESC=CCn1c(SCC(=O)C(C)(C)C)nnc1-c1cccs1
InChIInChI=1S/C15H19N3OS2/c1-5-8-18-13(11-7-6-9-20-11)16-17-14(18)21-10-12(19)15(2,3)4/h5-7,9H,1,8,10H2,2-4H3
InChIKeyOJLJEBJISLMZNM-UHFFFAOYSA-N
XLogP3.90
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Related Compounds

4H-1,2,4-Triazole, 4-methyl-3-(methylthio)-5-(2-thienyl)-
CID 611089
3-Benzylsulfanyl-4-ethyl-5-thiophen-2-yl-1,2,4-triazole
CID 936961
4H-1,2,4-Triazole, 4-methyl-3-(methylsulfinyl)-5-(2-thienyl)-
CID 3088001
4H-1,2,4-Triazole, 4-methyl-3-(methylsulfonyl)-5-(2-thienyl)-
CID 3088003
[4-(3-Methoxy-propyl)-5-thiophen-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid cyclohexyl ester
CID 644522
(4-Allyl-5-thiophen-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
CID 699981
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 1007772
N,N-dicyclohexyl-2-{[4-methyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 1313460
2-[(4-Ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone
CID 2586512
1-[2-[(4-Ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidin-2-one
CID 2633806
3,3-Dimethyl-1-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one
CID 4963286
2-(4-Methyl-5-thiophen-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-pyrrolidin-1-yl-ethanone
CID 860474

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one?
The IUPAC name of 3,3-dimethyl-1-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one (CID 662570) is 3,3-dimethyl-1-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one is C=CCn1c(SCC(=O)C(C)(C)C)nnc1-c1cccs1.
What is the InChIKey of 3,3-dimethyl-1-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one?
The InChIKey is OJLJEBJISLMZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS2/c1-5-8-18-13(11-7-6-9-20-11)16-17-14(18)21-10-12(19)15(2,3)4/h5-7,9H,1,8,10H2,2-4H3.
What are the key properties of 3,3-dimethyl-1-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one?
3,3-dimethyl-1-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one has a molecular weight of 321.47 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one is sourced from PubChem (CID 662570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).