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

C11H19N5O3S — CID 47252991

IUPAC1-(1,1-dioxothiolan-3-yl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea
SMILESCCn1cnnc1CNC(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H19N5O3S/c1-3-16-8-13-14-10(16)6-12-11(17)15(2)9-4-5-20(18,19)7-9/h8-9H,3-7H2,1-2H3,(H,12,17)
InChIKeyYNTOZKUYWCZUHD-UHFFFAOYSA-N
MW301.37 g/mol
LogP-0.37
Rot. Bonds4

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

1-(1,1-dioxothiolan-3-yl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea (PubChem CID 47252991) has the molecular formula C11H19N5O3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea
PubChem CID47252991
Molecular FormulaC11H19N5O3S
Molecular Weight301.37 g/mol
Exact Mass301.12
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea
SMILESCCn1cnnc1CNC(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H19N5O3S/c1-3-16-8-13-14-10(16)6-12-11(17)15(2)9-4-5-20(18,19)7-9/h8-9H,3-7H2,1-2H3,(H,12,17)
InChIKeyYNTOZKUYWCZUHD-UHFFFAOYSA-N
XLogP-0.37
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea (CID 47252991) is 1-(1,1-dioxothiolan-3-yl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea is CCn1cnnc1CNC(=O)N(C)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea?
The InChIKey is YNTOZKUYWCZUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O3S/c1-3-16-8-13-14-10(16)6-12-11(17)15(2)9-4-5-20(18,19)7-9/h8-9H,3-7H2,1-2H3,(H,12,17).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea?
1-(1,1-dioxothiolan-3-yl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea has a molecular weight of 301.37 g/mol, XLogP of -0.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea is sourced from PubChem (CID 47252991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).