3-methylsulfanyl-1-(3-methyltriazol-4-yl)propan-1-one

C7H11N3OS — CID 105131443

IUPAC3-methylsulfanyl-1-(3-methyltriazol-4-yl)propan-1-one
SMILESCSCCC(=O)c1cnnn1C
InChIInChI=1S/C7H11N3OS/c1-10-6(5-8-9-10)7(11)3-4-12-2/h5H,3-4H2,1-2H3
InChIKeyBHQZHKHMWKSKNR-UHFFFAOYSA-N
MW185.25 g/mol
LogP0.75
Rot. Bonds4

About 3-methylsulfanyl-1-(3-methyltriazol-4-yl)propan-1-one

3-methylsulfanyl-1-(3-methyltriazol-4-yl)propan-1-one (PubChem CID 105131443) has the molecular formula C7H11N3OS and a molecular weight of 185.25 g/mol. Its IUPAC name is 3-methylsulfanyl-1-(3-methyltriazol-4-yl)propan-1-one.

Molecular Properties

Compound Name3-methylsulfanyl-1-(3-methyltriazol-4-yl)propan-1-one
PubChem CID105131443
Molecular FormulaC7H11N3OS
Molecular Weight185.25 g/mol
Exact Mass185.06
IUPAC Name3-methylsulfanyl-1-(3-methyltriazol-4-yl)propan-1-one
SMILESCSCCC(=O)c1cnnn1C
InChIInChI=1S/C7H11N3OS/c1-10-6(5-8-9-10)7(11)3-4-12-2/h5H,3-4H2,1-2H3
InChIKeyBHQZHKHMWKSKNR-UHFFFAOYSA-N
XLogP0.75
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-1-(3-methyltriazol-4-yl)propan-1-one?
The IUPAC name of 3-methylsulfanyl-1-(3-methyltriazol-4-yl)propan-1-one (CID 105131443) is 3-methylsulfanyl-1-(3-methyltriazol-4-yl)propan-1-one.
What is the SMILES notation for 3-methylsulfanyl-1-(3-methyltriazol-4-yl)propan-1-one?
The canonical SMILES for 3-methylsulfanyl-1-(3-methyltriazol-4-yl)propan-1-one is CSCCC(=O)c1cnnn1C.
What is the InChIKey of 3-methylsulfanyl-1-(3-methyltriazol-4-yl)propan-1-one?
The InChIKey is BHQZHKHMWKSKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3OS/c1-10-6(5-8-9-10)7(11)3-4-12-2/h5H,3-4H2,1-2H3.
What are the key properties of 3-methylsulfanyl-1-(3-methyltriazol-4-yl)propan-1-one?
3-methylsulfanyl-1-(3-methyltriazol-4-yl)propan-1-one has a molecular weight of 185.25 g/mol, XLogP of 0.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-1-(3-methyltriazol-4-yl)propan-1-one is sourced from PubChem (CID 105131443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).