(3-ethoxy-1H-1,2,4-triazol-5-yl)urea

C5H9N5O2 — CID 104818440

IUPAC(3-ethoxy-1H-1,2,4-triazol-5-yl)urea
SMILESCCOc1n[nH]c(NC(N)=O)n1
InChIInChI=1S/C5H9N5O2/c1-2-12-5-8-4(9-10-5)7-3(6)11/h2H2,1H3,(H4,6,7,8,9,10,11)
InChIKeyDGLLXDOYYQDBAW-UHFFFAOYSA-N
MW171.16 g/mol
LogP-0.31
Rot. Bonds3

About (3-ethoxy-1H-1,2,4-triazol-5-yl)urea

(3-ethoxy-1H-1,2,4-triazol-5-yl)urea (PubChem CID 104818440) has the molecular formula C5H9N5O2 and a molecular weight of 171.16 g/mol. Its IUPAC name is (3-ethoxy-1H-1,2,4-triazol-5-yl)urea.

Molecular Properties

Compound Name(3-ethoxy-1H-1,2,4-triazol-5-yl)urea
PubChem CID104818440
Molecular FormulaC5H9N5O2
Molecular Weight171.16 g/mol
Exact Mass171.08
IUPAC Name(3-ethoxy-1H-1,2,4-triazol-5-yl)urea
SMILESCCOc1n[nH]c(NC(N)=O)n1
InChIInChI=1S/C5H9N5O2/c1-2-12-5-8-4(9-10-5)7-3(6)11/h2H2,1H3,(H4,6,7,8,9,10,11)
InChIKeyDGLLXDOYYQDBAW-UHFFFAOYSA-N
XLogP-0.31
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.16
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-ethoxy-1H-1,2,4-triazol-5-yl)urea?
The IUPAC name of (3-ethoxy-1H-1,2,4-triazol-5-yl)urea (CID 104818440) is (3-ethoxy-1H-1,2,4-triazol-5-yl)urea.
What is the SMILES notation for (3-ethoxy-1H-1,2,4-triazol-5-yl)urea?
The canonical SMILES for (3-ethoxy-1H-1,2,4-triazol-5-yl)urea is CCOc1n[nH]c(NC(N)=O)n1.
What is the InChIKey of (3-ethoxy-1H-1,2,4-triazol-5-yl)urea?
The InChIKey is DGLLXDOYYQDBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N5O2/c1-2-12-5-8-4(9-10-5)7-3(6)11/h2H2,1H3,(H4,6,7,8,9,10,11).
What are the key properties of (3-ethoxy-1H-1,2,4-triazol-5-yl)urea?
(3-ethoxy-1H-1,2,4-triazol-5-yl)urea has a molecular weight of 171.16 g/mol, XLogP of -0.31, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxy-1H-1,2,4-triazol-5-yl)urea is sourced from PubChem (CID 104818440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).