1-(3-methyltriazol-4-yl)-2-(thian-4-yl)ethanone

C10H15N3OS — CID 105131436

IUPAC1-(3-methyltriazol-4-yl)-2-(thian-4-yl)ethanone
SMILESCn1nncc1C(=O)CC1CCSCC1
InChIInChI=1S/C10H15N3OS/c1-13-9(7-11-12-13)10(14)6-8-2-4-15-5-3-8/h7-8H,2-6H2,1H3
InChIKeyODNFQMPLWUDGLK-UHFFFAOYSA-N
MW225.32 g/mol
LogP1.53
Rot. Bonds3

About 1-(3-methyltriazol-4-yl)-2-(thian-4-yl)ethanone

1-(3-methyltriazol-4-yl)-2-(thian-4-yl)ethanone (PubChem CID 105131436) has the molecular formula C10H15N3OS and a molecular weight of 225.32 g/mol. Its IUPAC name is 1-(3-methyltriazol-4-yl)-2-(thian-4-yl)ethanone.

Molecular Properties

Compound Name1-(3-methyltriazol-4-yl)-2-(thian-4-yl)ethanone
PubChem CID105131436
Molecular FormulaC10H15N3OS
Molecular Weight225.32 g/mol
Exact Mass225.09
IUPAC Name1-(3-methyltriazol-4-yl)-2-(thian-4-yl)ethanone
SMILESCn1nncc1C(=O)CC1CCSCC1
InChIInChI=1S/C10H15N3OS/c1-13-9(7-11-12-13)10(14)6-8-2-4-15-5-3-8/h7-8H,2-6H2,1H3
InChIKeyODNFQMPLWUDGLK-UHFFFAOYSA-N
XLogP1.53
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.32
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methyltriazol-4-yl)-2-(thian-4-yl)ethanone?
The IUPAC name of 1-(3-methyltriazol-4-yl)-2-(thian-4-yl)ethanone (CID 105131436) is 1-(3-methyltriazol-4-yl)-2-(thian-4-yl)ethanone.
What is the SMILES notation for 1-(3-methyltriazol-4-yl)-2-(thian-4-yl)ethanone?
The canonical SMILES for 1-(3-methyltriazol-4-yl)-2-(thian-4-yl)ethanone is Cn1nncc1C(=O)CC1CCSCC1.
What is the InChIKey of 1-(3-methyltriazol-4-yl)-2-(thian-4-yl)ethanone?
The InChIKey is ODNFQMPLWUDGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3OS/c1-13-9(7-11-12-13)10(14)6-8-2-4-15-5-3-8/h7-8H,2-6H2,1H3.
What are the key properties of 1-(3-methyltriazol-4-yl)-2-(thian-4-yl)ethanone?
1-(3-methyltriazol-4-yl)-2-(thian-4-yl)ethanone has a molecular weight of 225.32 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyltriazol-4-yl)-2-(thian-4-yl)ethanone is sourced from PubChem (CID 105131436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).