1-(1,1-dioxothiolan-3-yl)-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea

C10H17N5O3S — CID 71894177

IUPAC1-(1,1-dioxothiolan-3-yl)-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCC(NC(=O)NC1CCS(=O)(=O)C1)c1nncn1C
InChIInChI=1S/C10H17N5O3S/c1-7(9-14-11-6-15(9)2)12-10(16)13-8-3-4-19(17,18)5-8/h6-8H,3-5H2,1-2H3,(H2,12,13,16)
InChIKeyYOAGJLKNNYHAJW-UHFFFAOYSA-N
MW287.35 g/mol
LogP-0.64
Rot. Bonds3

About 1-(1,1-dioxothiolan-3-yl)-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea

1-(1,1-dioxothiolan-3-yl)-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea (PubChem CID 71894177) has the molecular formula C10H17N5O3S and a molecular weight of 287.35 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
PubChem CID71894177
Molecular FormulaC10H17N5O3S
Molecular Weight287.35 g/mol
Exact Mass287.11
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCC(NC(=O)NC1CCS(=O)(=O)C1)c1nncn1C
InChIInChI=1S/C10H17N5O3S/c1-7(9-14-11-6-15(9)2)12-10(16)13-8-3-4-19(17,18)5-8/h6-8H,3-5H2,1-2H3,(H2,12,13,16)
InChIKeyYOAGJLKNNYHAJW-UHFFFAOYSA-N
XLogP-0.64
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.35
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea (CID 71894177) is 1-(1,1-dioxothiolan-3-yl)-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea is CC(NC(=O)NC1CCS(=O)(=O)C1)c1nncn1C.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The InChIKey is YOAGJLKNNYHAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O3S/c1-7(9-14-11-6-15(9)2)12-10(16)13-8-3-4-19(17,18)5-8/h6-8H,3-5H2,1-2H3,(H2,12,13,16).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
1-(1,1-dioxothiolan-3-yl)-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea has a molecular weight of 287.35 g/mol, XLogP of -0.64, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea is sourced from PubChem (CID 71894177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).