[5-(1,1-dioxothian-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol

C11H19N3O4S — CID 104523013

IUPAC[5-(1,1-dioxothian-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol
SMILESCOCCn1c(CO)nnc1C1CCCCS1(=O)=O
InChIInChI=1S/C11H19N3O4S/c1-18-6-5-14-10(8-15)12-13-11(14)9-4-2-3-7-19(9,16)17/h9,15H,2-8H2,1H3
InChIKeyVSHFYQAXDYZVOQ-UHFFFAOYSA-N
MW289.36 g/mol
LogP0.06
Rot. Bonds5

About [5-(1,1-dioxothian-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol

[5-(1,1-dioxothian-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol (PubChem CID 104523013) has the molecular formula C11H19N3O4S and a molecular weight of 289.36 g/mol. Its IUPAC name is [5-(1,1-dioxothian-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[5-(1,1-dioxothian-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol
PubChem CID104523013
Molecular FormulaC11H19N3O4S
Molecular Weight289.36 g/mol
Exact Mass289.11
IUPAC Name[5-(1,1-dioxothian-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol
SMILESCOCCn1c(CO)nnc1C1CCCCS1(=O)=O
InChIInChI=1S/C11H19N3O4S/c1-18-6-5-14-10(8-15)12-13-11(14)9-4-2-3-7-19(9,16)17/h9,15H,2-8H2,1H3
InChIKeyVSHFYQAXDYZVOQ-UHFFFAOYSA-N
XLogP0.06
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-(1,1-dioxothian-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [5-(1,1-dioxothian-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol (CID 104523013) is [5-(1,1-dioxothian-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [5-(1,1-dioxothian-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [5-(1,1-dioxothian-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol is COCCn1c(CO)nnc1C1CCCCS1(=O)=O.
What is the InChIKey of [5-(1,1-dioxothian-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol?
The InChIKey is VSHFYQAXDYZVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O4S/c1-18-6-5-14-10(8-15)12-13-11(14)9-4-2-3-7-19(9,16)17/h9,15H,2-8H2,1H3.
What are the key properties of [5-(1,1-dioxothian-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol?
[5-(1,1-dioxothian-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol has a molecular weight of 289.36 g/mol, XLogP of 0.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,1-dioxothian-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 104523013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).