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

C7H13N5O2 — CID 104818438

IUPAC3-(3-ethoxy-1H-1,2,4-triazol-5-yl)-1,1-dimethylurea
SMILESCCOc1n[nH]c(NC(=O)N(C)C)n1
InChIInChI=1S/C7H13N5O2/c1-4-14-6-8-5(10-11-6)9-7(13)12(2)3/h4H2,1-3H3,(H2,8,9,10,11,13)
InChIKeyLEVNBMFGBBZBGH-UHFFFAOYSA-N
MW199.21 g/mol
LogP0.30
Rot. Bonds3

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

3-(3-ethoxy-1H-1,2,4-triazol-5-yl)-1,1-dimethylurea (PubChem CID 104818438) has the molecular formula C7H13N5O2 and a molecular weight of 199.21 g/mol. Its IUPAC name is 3-(3-ethoxy-1H-1,2,4-triazol-5-yl)-1,1-dimethylurea.

Molecular Properties

Compound Name3-(3-ethoxy-1H-1,2,4-triazol-5-yl)-1,1-dimethylurea
PubChem CID104818438
Molecular FormulaC7H13N5O2
Molecular Weight199.21 g/mol
Exact Mass199.11
IUPAC Name3-(3-ethoxy-1H-1,2,4-triazol-5-yl)-1,1-dimethylurea
SMILESCCOc1n[nH]c(NC(=O)N(C)C)n1
InChIInChI=1S/C7H13N5O2/c1-4-14-6-8-5(10-11-6)9-7(13)12(2)3/h4H2,1-3H3,(H2,8,9,10,11,13)
InChIKeyLEVNBMFGBBZBGH-UHFFFAOYSA-N
XLogP0.30
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxy-1H-1,2,4-triazol-5-yl)-1,1-dimethylurea?
The IUPAC name of 3-(3-ethoxy-1H-1,2,4-triazol-5-yl)-1,1-dimethylurea (CID 104818438) is 3-(3-ethoxy-1H-1,2,4-triazol-5-yl)-1,1-dimethylurea.
What is the SMILES notation for 3-(3-ethoxy-1H-1,2,4-triazol-5-yl)-1,1-dimethylurea?
The canonical SMILES for 3-(3-ethoxy-1H-1,2,4-triazol-5-yl)-1,1-dimethylurea is CCOc1n[nH]c(NC(=O)N(C)C)n1.
What is the InChIKey of 3-(3-ethoxy-1H-1,2,4-triazol-5-yl)-1,1-dimethylurea?
The InChIKey is LEVNBMFGBBZBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N5O2/c1-4-14-6-8-5(10-11-6)9-7(13)12(2)3/h4H2,1-3H3,(H2,8,9,10,11,13).
What are the key properties of 3-(3-ethoxy-1H-1,2,4-triazol-5-yl)-1,1-dimethylurea?
3-(3-ethoxy-1H-1,2,4-triazol-5-yl)-1,1-dimethylurea has a molecular weight of 199.21 g/mol, XLogP of 0.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxy-1H-1,2,4-triazol-5-yl)-1,1-dimethylurea is sourced from PubChem (CID 104818438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).