1-methyl-3-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]urea

C6H11N5O2 — CID 137262526

IUPAC1-methyl-3-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]urea
SMILESCNC(=O)NC(C)c1n[nH]c(=O)[nH]1
InChIInChI=1S/C6H11N5O2/c1-3(8-5(12)7-2)4-9-6(13)11-10-4/h3H,1-2H3,(H2,7,8,12)(H2,9,10,11,13)
InChIKeyQDVNOSNTKHZETI-UHFFFAOYSA-N
MW185.19 g/mol
LogP-0.91
Rot. Bonds2

About 1-methyl-3-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]urea

1-methyl-3-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]urea (PubChem CID 137262526) has the molecular formula C6H11N5O2 and a molecular weight of 185.19 g/mol. Its IUPAC name is 1-methyl-3-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-methyl-3-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]urea
PubChem CID137262526
Molecular FormulaC6H11N5O2
Molecular Weight185.19 g/mol
Exact Mass185.09
IUPAC Name1-methyl-3-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]urea
SMILESCNC(=O)NC(C)c1n[nH]c(=O)[nH]1
InChIInChI=1S/C6H11N5O2/c1-3(8-5(12)7-2)4-9-6(13)11-10-4/h3H,1-2H3,(H2,7,8,12)(H2,9,10,11,13)
InChIKeyQDVNOSNTKHZETI-UHFFFAOYSA-N
XLogP-0.91
TPSA102.67 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.19
LogP ≤ 5-0.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]urea?
The IUPAC name of 1-methyl-3-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]urea (CID 137262526) is 1-methyl-3-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]urea.
What is the SMILES notation for 1-methyl-3-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]urea?
The canonical SMILES for 1-methyl-3-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]urea is CNC(=O)NC(C)c1n[nH]c(=O)[nH]1.
What is the InChIKey of 1-methyl-3-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]urea?
The InChIKey is QDVNOSNTKHZETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N5O2/c1-3(8-5(12)7-2)4-9-6(13)11-10-4/h3H,1-2H3,(H2,7,8,12)(H2,9,10,11,13).
What are the key properties of 1-methyl-3-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]urea?
1-methyl-3-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]urea has a molecular weight of 185.19 g/mol, XLogP of -0.91, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]urea is sourced from PubChem (CID 137262526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).