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

C6H11N5O — CID 23548389

IUPAC1-methyl-3-[2-(1,2,4-triazol-1-yl)ethyl]urea
SMILESCNC(=O)NCCn1cncn1
InChIInChI=1S/C6H11N5O/c1-7-6(12)9-2-3-11-5-8-4-10-11/h4-5H,2-3H2,1H3,(H2,7,9,12)
InChIKeyOWCBUXNSPRGYHV-UHFFFAOYSA-N
MW169.19 g/mol
LogP-0.79
Rot. Bonds3

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

1-methyl-3-[2-(1,2,4-triazol-1-yl)ethyl]urea (PubChem CID 23548389) has the molecular formula C6H11N5O and a molecular weight of 169.19 g/mol. Its IUPAC name is 1-methyl-3-[2-(1,2,4-triazol-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-methyl-3-[2-(1,2,4-triazol-1-yl)ethyl]urea
PubChem CID23548389
Molecular FormulaC6H11N5O
Molecular Weight169.19 g/mol
Exact Mass169.10
IUPAC Name1-methyl-3-[2-(1,2,4-triazol-1-yl)ethyl]urea
SMILESCNC(=O)NCCn1cncn1
InChIInChI=1S/C6H11N5O/c1-7-6(12)9-2-3-11-5-8-4-10-11/h4-5H,2-3H2,1H3,(H2,7,9,12)
InChIKeyOWCBUXNSPRGYHV-UHFFFAOYSA-N
XLogP-0.79
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.19
LogP ≤ 5-0.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-(1,2,4-triazol-1-yl)ethyl]urea?
The IUPAC name of 1-methyl-3-[2-(1,2,4-triazol-1-yl)ethyl]urea (CID 23548389) is 1-methyl-3-[2-(1,2,4-triazol-1-yl)ethyl]urea.
What is the SMILES notation for 1-methyl-3-[2-(1,2,4-triazol-1-yl)ethyl]urea?
The canonical SMILES for 1-methyl-3-[2-(1,2,4-triazol-1-yl)ethyl]urea is CNC(=O)NCCn1cncn1.
What is the InChIKey of 1-methyl-3-[2-(1,2,4-triazol-1-yl)ethyl]urea?
The InChIKey is OWCBUXNSPRGYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N5O/c1-7-6(12)9-2-3-11-5-8-4-10-11/h4-5H,2-3H2,1H3,(H2,7,9,12).
What are the key properties of 1-methyl-3-[2-(1,2,4-triazol-1-yl)ethyl]urea?
1-methyl-3-[2-(1,2,4-triazol-1-yl)ethyl]urea has a molecular weight of 169.19 g/mol, XLogP of -0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-(1,2,4-triazol-1-yl)ethyl]urea is sourced from PubChem (CID 23548389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).