1-cyclopropyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C8H11N3OS — CID 104599488

IUPAC1-cyclopropyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCn1ncnc1SCC(=O)C1CC1
InChIInChI=1S/C8H11N3OS/c1-11-8(9-5-10-11)13-4-7(12)6-2-3-6/h5-6H,2-4H2,1H3
InChIKeyVISDSPRAOKUGET-UHFFFAOYSA-N
MW197.26 g/mol
LogP0.89
Rot. Bonds4

About 1-cyclopropyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-cyclopropyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 104599488) has the molecular formula C8H11N3OS and a molecular weight of 197.26 g/mol. Its IUPAC name is 1-cyclopropyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-cyclopropyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID104599488
Molecular FormulaC8H11N3OS
Molecular Weight197.26 g/mol
Exact Mass197.06
IUPAC Name1-cyclopropyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCn1ncnc1SCC(=O)C1CC1
InChIInChI=1S/C8H11N3OS/c1-11-8(9-5-10-11)13-4-7(12)6-2-3-6/h5-6H,2-4H2,1H3
InChIKeyVISDSPRAOKUGET-UHFFFAOYSA-N
XLogP0.89
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-cyclopropyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 104599488) is 1-cyclopropyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-cyclopropyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-cyclopropyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is Cn1ncnc1SCC(=O)C1CC1.
What is the InChIKey of 1-cyclopropyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is VISDSPRAOKUGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3OS/c1-11-8(9-5-10-11)13-4-7(12)6-2-3-6/h5-6H,2-4H2,1H3.
What are the key properties of 1-cyclopropyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-cyclopropyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 197.26 g/mol, XLogP of 0.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 104599488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).