1-(1,1-dioxothian-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone

C10H15N3O3S — CID 114980101

IUPAC1-(1,1-dioxothian-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
SMILESCn1ncnc1CC(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C10H15N3O3S/c1-13-10(11-7-12-13)6-8(14)9-4-2-3-5-17(9,15)16/h7,9H,2-6H2,1H3
InChIKeyXIWXMLGWSIQWKZ-UHFFFAOYSA-N
MW257.31 g/mol
LogP-0.11
Rot. Bonds3

About 1-(1,1-dioxothian-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone

1-(1,1-dioxothian-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone (PubChem CID 114980101) has the molecular formula C10H15N3O3S and a molecular weight of 257.31 g/mol. Its IUPAC name is 1-(1,1-dioxothian-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(1,1-dioxothian-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
PubChem CID114980101
Molecular FormulaC10H15N3O3S
Molecular Weight257.31 g/mol
Exact Mass257.08
IUPAC Name1-(1,1-dioxothian-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
SMILESCn1ncnc1CC(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C10H15N3O3S/c1-13-10(11-7-12-13)6-8(14)9-4-2-3-5-17(9,15)16/h7,9H,2-6H2,1H3
InChIKeyXIWXMLGWSIQWKZ-UHFFFAOYSA-N
XLogP-0.11
TPSA81.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(aminomethyl)cyclohexyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
CID 116584681
1-(1,1-dioxothian-2-yl)-2-(2-methyltetrazol-5-yl)ethanone
CID 107063202
1-(1,1-dioxothian-2-yl)-2-(furan-3-yl)ethanone
CID 115795938
2-(2-methyl-1,2,4-triazol-3-yl)-1-thiomorpholin-3-ylethanone
CID 116609655
1-[1-(aminomethyl)cyclohexyl]-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one
CID 116614448
[2-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]methanamine
CID 81010248
2-(2,5-difluorophenyl)-1-(1,1-dioxothian-2-yl)ethanone
CID 114964091
4-amino-4-cyclopropyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-one
CID 116608862
1-(4-methylcyclohexen-1-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
CID 103451165
2-(3-bromothiophen-2-yl)-1-(1,1-dioxothian-2-yl)ethanone
CID 114969845
N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]cycloheptanamine
CID 115689877
2-(1,3-benzothiazol-2-yl)-1-(1,1-dioxothian-2-yl)ethanone
CID 104520090

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone?
The IUPAC name of 1-(1,1-dioxothian-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone (CID 114980101) is 1-(1,1-dioxothian-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone.
What is the SMILES notation for 1-(1,1-dioxothian-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone?
The canonical SMILES for 1-(1,1-dioxothian-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone is Cn1ncnc1CC(=O)C1CCCCS1(=O)=O.
What is the InChIKey of 1-(1,1-dioxothian-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone?
The InChIKey is XIWXMLGWSIQWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3S/c1-13-10(11-7-12-13)6-8(14)9-4-2-3-5-17(9,15)16/h7,9H,2-6H2,1H3.
What are the key properties of 1-(1,1-dioxothian-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone?
1-(1,1-dioxothian-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone has a molecular weight of 257.31 g/mol, XLogP of -0.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothian-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone is sourced from PubChem (CID 114980101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).