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

C11H19N5O3S — CID 45216862

IUPAC1-[(1,1-dioxothiolan-3-yl)methyl]-3-(1-propyl-1,2,4-triazol-3-yl)urea
SMILESCCCn1cnc(NC(=O)NCC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C11H19N5O3S/c1-2-4-16-8-13-10(15-16)14-11(17)12-6-9-3-5-20(18,19)7-9/h8-9H,2-7H2,1H3,(H2,12,14,15,17)
InChIKeyUYJFGUUYBFHWLY-UHFFFAOYSA-N
MW301.37 g/mol
LogP0.24
Rot. Bonds5

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

1-[(1,1-dioxothiolan-3-yl)methyl]-3-(1-propyl-1,2,4-triazol-3-yl)urea (PubChem CID 45216862) has the molecular formula C11H19N5O3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(1-propyl-1,2,4-triazol-3-yl)urea.

Molecular Properties

Compound Name1-[(1,1-dioxothiolan-3-yl)methyl]-3-(1-propyl-1,2,4-triazol-3-yl)urea
PubChem CID45216862
Molecular FormulaC11H19N5O3S
Molecular Weight301.37 g/mol
Exact Mass301.12
IUPAC Name1-[(1,1-dioxothiolan-3-yl)methyl]-3-(1-propyl-1,2,4-triazol-3-yl)urea
SMILESCCCn1cnc(NC(=O)NCC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C11H19N5O3S/c1-2-4-16-8-13-10(15-16)14-11(17)12-6-9-3-5-20(18,19)7-9/h8-9H,2-7H2,1H3,(H2,12,14,15,17)
InChIKeyUYJFGUUYBFHWLY-UHFFFAOYSA-N
XLogP0.24
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 50.24
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)methyl]-3-(1-propyl-1,2,4-triazol-3-yl)urea?
The IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(1-propyl-1,2,4-triazol-3-yl)urea (CID 45216862) is 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(1-propyl-1,2,4-triazol-3-yl)urea.
What is the SMILES notation for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(1-propyl-1,2,4-triazol-3-yl)urea?
The canonical SMILES for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(1-propyl-1,2,4-triazol-3-yl)urea is CCCn1cnc(NC(=O)NCC2CCS(=O)(=O)C2)n1.
What is the InChIKey of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(1-propyl-1,2,4-triazol-3-yl)urea?
The InChIKey is UYJFGUUYBFHWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O3S/c1-2-4-16-8-13-10(15-16)14-11(17)12-6-9-3-5-20(18,19)7-9/h8-9H,2-7H2,1H3,(H2,12,14,15,17).
What are the key properties of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(1-propyl-1,2,4-triazol-3-yl)urea?
1-[(1,1-dioxothiolan-3-yl)methyl]-3-(1-propyl-1,2,4-triazol-3-yl)urea has a molecular weight of 301.37 g/mol, XLogP of 0.24, 5 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)methyl]-3-(1-propyl-1,2,4-triazol-3-yl)urea is sourced from PubChem (CID 45216862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).