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

C6H11N5O2 — CID 104818432

IUPAC1-(3-ethoxy-1H-1,2,4-triazol-5-yl)-3-methylurea
SMILESCCOc1n[nH]c(NC(=O)NC)n1
InChIInChI=1S/C6H11N5O2/c1-3-13-6-9-4(10-11-6)8-5(12)7-2/h3H2,1-2H3,(H3,7,8,9,10,11,12)
InChIKeyAWFBZQPPPCDKFL-UHFFFAOYSA-N
MW185.19 g/mol
LogP-0.05
Rot. Bonds3

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

1-(3-ethoxy-1H-1,2,4-triazol-5-yl)-3-methylurea (PubChem CID 104818432) has the molecular formula C6H11N5O2 and a molecular weight of 185.19 g/mol. Its IUPAC name is 1-(3-ethoxy-1H-1,2,4-triazol-5-yl)-3-methylurea.

Molecular Properties

Compound Name1-(3-ethoxy-1H-1,2,4-triazol-5-yl)-3-methylurea
PubChem CID104818432
Molecular FormulaC6H11N5O2
Molecular Weight185.19 g/mol
Exact Mass185.09
IUPAC Name1-(3-ethoxy-1H-1,2,4-triazol-5-yl)-3-methylurea
SMILESCCOc1n[nH]c(NC(=O)NC)n1
InChIInChI=1S/C6H11N5O2/c1-3-13-6-9-4(10-11-6)8-5(12)7-2/h3H2,1-2H3,(H3,7,8,9,10,11,12)
InChIKeyAWFBZQPPPCDKFL-UHFFFAOYSA-N
XLogP-0.05
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.19
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-1H-1,2,4-triazol-5-yl)-3-methylurea?
The IUPAC name of 1-(3-ethoxy-1H-1,2,4-triazol-5-yl)-3-methylurea (CID 104818432) is 1-(3-ethoxy-1H-1,2,4-triazol-5-yl)-3-methylurea.
What is the SMILES notation for 1-(3-ethoxy-1H-1,2,4-triazol-5-yl)-3-methylurea?
The canonical SMILES for 1-(3-ethoxy-1H-1,2,4-triazol-5-yl)-3-methylurea is CCOc1n[nH]c(NC(=O)NC)n1.
What is the InChIKey of 1-(3-ethoxy-1H-1,2,4-triazol-5-yl)-3-methylurea?
The InChIKey is AWFBZQPPPCDKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N5O2/c1-3-13-6-9-4(10-11-6)8-5(12)7-2/h3H2,1-2H3,(H3,7,8,9,10,11,12).
What are the key properties of 1-(3-ethoxy-1H-1,2,4-triazol-5-yl)-3-methylurea?
1-(3-ethoxy-1H-1,2,4-triazol-5-yl)-3-methylurea has a molecular weight of 185.19 g/mol, XLogP of -0.05, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-1H-1,2,4-triazol-5-yl)-3-methylurea is sourced from PubChem (CID 104818432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).