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

C5H9N5O — CID 3044184

IUPAC1,1-dimethyl-3-(1H-1,2,4-triazol-5-yl)urea
SMILESCN(C)C(=O)Nc1ncn[nH]1
InChIInChI=1S/C5H9N5O/c1-10(2)5(11)8-4-6-3-7-9-4/h3H,1-2H3,(H2,6,7,8,9,11)
InChIKeyMYJPPMSENUWRIE-UHFFFAOYSA-N
MW155.16 g/mol
LogP-0.10
Rot. Bonds1

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

1,1-dimethyl-3-(1H-1,2,4-triazol-5-yl)urea (PubChem CID 3044184) has the molecular formula C5H9N5O and a molecular weight of 155.16 g/mol. Its IUPAC name is 1,1-dimethyl-3-(1H-1,2,4-triazol-5-yl)urea.

Molecular Properties

Compound Name1,1-dimethyl-3-(1H-1,2,4-triazol-5-yl)urea
PubChem CID3044184
Molecular FormulaC5H9N5O
Molecular Weight155.16 g/mol
Exact Mass155.08
IUPAC Name1,1-dimethyl-3-(1H-1,2,4-triazol-5-yl)urea
SMILESCN(C)C(=O)Nc1ncn[nH]1
InChIInChI=1S/C5H9N5O/c1-10(2)5(11)8-4-6-3-7-9-4/h3H,1-2H3,(H2,6,7,8,9,11)
InChIKeyMYJPPMSENUWRIE-UHFFFAOYSA-N
XLogP-0.10
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.16
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-(1H-1,2,4-triazol-5-yl)urea?
The IUPAC name of 1,1-dimethyl-3-(1H-1,2,4-triazol-5-yl)urea (CID 3044184) is 1,1-dimethyl-3-(1H-1,2,4-triazol-5-yl)urea.
What is the SMILES notation for 1,1-dimethyl-3-(1H-1,2,4-triazol-5-yl)urea?
The canonical SMILES for 1,1-dimethyl-3-(1H-1,2,4-triazol-5-yl)urea is CN(C)C(=O)Nc1ncn[nH]1.
What is the InChIKey of 1,1-dimethyl-3-(1H-1,2,4-triazol-5-yl)urea?
The InChIKey is MYJPPMSENUWRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N5O/c1-10(2)5(11)8-4-6-3-7-9-4/h3H,1-2H3,(H2,6,7,8,9,11).
What are the key properties of 1,1-dimethyl-3-(1H-1,2,4-triazol-5-yl)urea?
1,1-dimethyl-3-(1H-1,2,4-triazol-5-yl)urea has a molecular weight of 155.16 g/mol, XLogP of -0.10, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-(1H-1,2,4-triazol-5-yl)urea is sourced from PubChem (CID 3044184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).