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

C7H13N5O — CID 79162071

IUPAC1,1-diethyl-3-(1H-1,2,4-triazol-5-yl)urea
SMILESCCN(CC)C(=O)Nc1ncn[nH]1
InChIInChI=1S/C7H13N5O/c1-3-12(4-2)7(13)10-6-8-5-9-11-6/h5H,3-4H2,1-2H3,(H2,8,9,10,11,13)
InChIKeyFQCIMIRRSXSURI-UHFFFAOYSA-N
MW183.22 g/mol
LogP0.68
Rot. Bonds3

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

1,1-diethyl-3-(1H-1,2,4-triazol-5-yl)urea (PubChem CID 79162071) has the molecular formula C7H13N5O and a molecular weight of 183.22 g/mol. Its IUPAC name is 1,1-diethyl-3-(1H-1,2,4-triazol-5-yl)urea.

Molecular Properties

Compound Name1,1-diethyl-3-(1H-1,2,4-triazol-5-yl)urea
PubChem CID79162071
Molecular FormulaC7H13N5O
Molecular Weight183.22 g/mol
Exact Mass183.11
IUPAC Name1,1-diethyl-3-(1H-1,2,4-triazol-5-yl)urea
SMILESCCN(CC)C(=O)Nc1ncn[nH]1
InChIInChI=1S/C7H13N5O/c1-3-12(4-2)7(13)10-6-8-5-9-11-6/h5H,3-4H2,1-2H3,(H2,8,9,10,11,13)
InChIKeyFQCIMIRRSXSURI-UHFFFAOYSA-N
XLogP0.68
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.22
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-3-(1H-1,2,4-triazol-5-yl)urea?
The IUPAC name of 1,1-diethyl-3-(1H-1,2,4-triazol-5-yl)urea (CID 79162071) is 1,1-diethyl-3-(1H-1,2,4-triazol-5-yl)urea.
What is the SMILES notation for 1,1-diethyl-3-(1H-1,2,4-triazol-5-yl)urea?
The canonical SMILES for 1,1-diethyl-3-(1H-1,2,4-triazol-5-yl)urea is CCN(CC)C(=O)Nc1ncn[nH]1.
What is the InChIKey of 1,1-diethyl-3-(1H-1,2,4-triazol-5-yl)urea?
The InChIKey is FQCIMIRRSXSURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N5O/c1-3-12(4-2)7(13)10-6-8-5-9-11-6/h5H,3-4H2,1-2H3,(H2,8,9,10,11,13).
What are the key properties of 1,1-diethyl-3-(1H-1,2,4-triazol-5-yl)urea?
1,1-diethyl-3-(1H-1,2,4-triazol-5-yl)urea has a molecular weight of 183.22 g/mol, XLogP of 0.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-3-(1H-1,2,4-triazol-5-yl)urea is sourced from PubChem (CID 79162071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).