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

C7H12N4O3S2 — CID 61469029

IUPAC4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,1-dioxothiolan-3-ol
SMILESCn1c(N)nnc1SC1CS(=O)(=O)CC1O
InChIInChI=1S/C7H12N4O3S2/c1-11-6(8)9-10-7(11)15-5-3-16(13,14)2-4(5)12/h4-5,12H,2-3H2,1H3,(H2,8,9)
InChIKeyOENXMYJAWOXAAC-UHFFFAOYSA-N
MW264.33 g/mol
LogP-1.35
Rot. Bonds2

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

4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,1-dioxothiolan-3-ol (PubChem CID 61469029) has the molecular formula C7H12N4O3S2 and a molecular weight of 264.33 g/mol. Its IUPAC name is 4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,1-dioxothiolan-3-ol
PubChem CID61469029
Molecular FormulaC7H12N4O3S2
Molecular Weight264.33 g/mol
Exact Mass264.04
IUPAC Name4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,1-dioxothiolan-3-ol
SMILESCn1c(N)nnc1SC1CS(=O)(=O)CC1O
InChIInChI=1S/C7H12N4O3S2/c1-11-6(8)9-10-7(11)15-5-3-16(13,14)2-4(5)12/h4-5,12H,2-3H2,1H3,(H2,8,9)
InChIKeyOENXMYJAWOXAAC-UHFFFAOYSA-N
XLogP-1.35
TPSA111.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 5-1.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,1-dioxothiolan-3-ol (CID 61469029) is 4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,1-dioxothiolan-3-ol is Cn1c(N)nnc1SC1CS(=O)(=O)CC1O.
What is the InChIKey of 4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,1-dioxothiolan-3-ol?
The InChIKey is OENXMYJAWOXAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O3S2/c1-11-6(8)9-10-7(11)15-5-3-16(13,14)2-4(5)12/h4-5,12H,2-3H2,1H3,(H2,8,9).
What are the key properties of 4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,1-dioxothiolan-3-ol?
4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,1-dioxothiolan-3-ol has a molecular weight of 264.33 g/mol, XLogP of -1.35, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 61469029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).