4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,1-dioxothiolan-3-ol

C8H13N3O3S2 — CID 60670993

IUPAC4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,1-dioxothiolan-3-ol
SMILESCc1nnc(SC2CS(=O)(=O)CC2O)n1C
InChIInChI=1S/C8H13N3O3S2/c1-5-9-10-8(11(5)2)15-7-4-16(13,14)3-6(7)12/h6-7,12H,3-4H2,1-2H3
InChIKeyMBNUJOYUWGBGQC-UHFFFAOYSA-N
MW263.34 g/mol
LogP-0.63
Rot. Bonds2

About 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,1-dioxothiolan-3-ol

4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,1-dioxothiolan-3-ol (PubChem CID 60670993) has the molecular formula C8H13N3O3S2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,1-dioxothiolan-3-ol
PubChem CID60670993
Molecular FormulaC8H13N3O3S2
Molecular Weight263.34 g/mol
Exact Mass263.04
IUPAC Name4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,1-dioxothiolan-3-ol
SMILESCc1nnc(SC2CS(=O)(=O)CC2O)n1C
InChIInChI=1S/C8H13N3O3S2/c1-5-9-10-8(11(5)2)15-7-4-16(13,14)3-6(7)12/h6-7,12H,3-4H2,1-2H3
InChIKeyMBNUJOYUWGBGQC-UHFFFAOYSA-N
XLogP-0.63
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 5-0.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,1-dioxothiolan-3-ol (CID 60670993) is 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,1-dioxothiolan-3-ol is Cc1nnc(SC2CS(=O)(=O)CC2O)n1C.
What is the InChIKey of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,1-dioxothiolan-3-ol?
The InChIKey is MBNUJOYUWGBGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3S2/c1-5-9-10-8(11(5)2)15-7-4-16(13,14)3-6(7)12/h6-7,12H,3-4H2,1-2H3.
What are the key properties of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,1-dioxothiolan-3-ol?
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,1-dioxothiolan-3-ol has a molecular weight of 263.34 g/mol, XLogP of -0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 60670993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).