1-[(1,1-dioxothiolan-3-yl)methyl]-3-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]urea

C12H21N5O3S — CID 45246400

IUPAC1-[(1,1-dioxothiolan-3-yl)methyl]-3-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]urea
SMILESCC(C)Cc1nc(NC(=O)NCC2CCS(=O)(=O)C2)n[nH]1
InChIInChI=1S/C12H21N5O3S/c1-8(2)5-10-14-11(17-16-10)15-12(18)13-6-9-3-4-21(19,20)7-9/h8-9H,3-7H2,1-2H3,(H3,13,14,15,16,17,18)
InChIKeyOXHUWVHUORXDIM-UHFFFAOYSA-N
MW315.40 g/mol
LogP0.56
Rot. Bonds5

About 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]urea

1-[(1,1-dioxothiolan-3-yl)methyl]-3-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]urea (PubChem CID 45246400) has the molecular formula C12H21N5O3S and a molecular weight of 315.40 g/mol. Its IUPAC name is 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]urea.

Molecular Properties

Compound Name1-[(1,1-dioxothiolan-3-yl)methyl]-3-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]urea
PubChem CID45246400
Molecular FormulaC12H21N5O3S
Molecular Weight315.40 g/mol
Exact Mass315.14
IUPAC Name1-[(1,1-dioxothiolan-3-yl)methyl]-3-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]urea
SMILESCC(C)Cc1nc(NC(=O)NCC2CCS(=O)(=O)C2)n[nH]1
InChIInChI=1S/C12H21N5O3S/c1-8(2)5-10-14-11(17-16-10)15-12(18)13-6-9-3-4-21(19,20)7-9/h8-9H,3-7H2,1-2H3,(H3,13,14,15,16,17,18)
InChIKeyOXHUWVHUORXDIM-UHFFFAOYSA-N
XLogP0.56
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]urea?
The IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]urea (CID 45246400) is 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]urea.
What is the SMILES notation for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]urea?
The canonical SMILES for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]urea is CC(C)Cc1nc(NC(=O)NCC2CCS(=O)(=O)C2)n[nH]1.
What is the InChIKey of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]urea?
The InChIKey is OXHUWVHUORXDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O3S/c1-8(2)5-10-14-11(17-16-10)15-12(18)13-6-9-3-4-21(19,20)7-9/h8-9H,3-7H2,1-2H3,(H3,13,14,15,16,17,18).
What are the key properties of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]urea?
1-[(1,1-dioxothiolan-3-yl)methyl]-3-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]urea has a molecular weight of 315.40 g/mol, XLogP of 0.56, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]urea is sourced from PubChem (CID 45246400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).