1,1-dimethyl-3-[2-(1,2,4-triazol-4-yl)ethyl]urea

C7H13N5O — CID 20501564

IUPAC1,1-dimethyl-3-[2-(1,2,4-triazol-4-yl)ethyl]urea
SMILESCN(C)C(=O)NCCn1cnnc1
InChIInChI=1S/C7H13N5O/c1-11(2)7(13)8-3-4-12-5-9-10-6-12/h5-6H,3-4H2,1-2H3,(H,8,13)
InChIKeyQHBQEHJJYMZVDQ-UHFFFAOYSA-N
MW183.22 g/mol
LogP-0.45
Rot. Bonds3

About 1,1-dimethyl-3-[2-(1,2,4-triazol-4-yl)ethyl]urea

1,1-dimethyl-3-[2-(1,2,4-triazol-4-yl)ethyl]urea (PubChem CID 20501564) has the molecular formula C7H13N5O and a molecular weight of 183.22 g/mol. Its IUPAC name is 1,1-dimethyl-3-[2-(1,2,4-triazol-4-yl)ethyl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[2-(1,2,4-triazol-4-yl)ethyl]urea
PubChem CID20501564
Molecular FormulaC7H13N5O
Molecular Weight183.22 g/mol
Exact Mass183.11
IUPAC Name1,1-dimethyl-3-[2-(1,2,4-triazol-4-yl)ethyl]urea
SMILESCN(C)C(=O)NCCn1cnnc1
InChIInChI=1S/C7H13N5O/c1-11(2)7(13)8-3-4-12-5-9-10-6-12/h5-6H,3-4H2,1-2H3,(H,8,13)
InChIKeyQHBQEHJJYMZVDQ-UHFFFAOYSA-N
XLogP-0.45
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.22
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[2-(1,2,4-triazol-4-yl)ethyl]urea?
The IUPAC name of 1,1-dimethyl-3-[2-(1,2,4-triazol-4-yl)ethyl]urea (CID 20501564) is 1,1-dimethyl-3-[2-(1,2,4-triazol-4-yl)ethyl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[2-(1,2,4-triazol-4-yl)ethyl]urea?
The canonical SMILES for 1,1-dimethyl-3-[2-(1,2,4-triazol-4-yl)ethyl]urea is CN(C)C(=O)NCCn1cnnc1.
What is the InChIKey of 1,1-dimethyl-3-[2-(1,2,4-triazol-4-yl)ethyl]urea?
The InChIKey is QHBQEHJJYMZVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N5O/c1-11(2)7(13)8-3-4-12-5-9-10-6-12/h5-6H,3-4H2,1-2H3,(H,8,13).
What are the key properties of 1,1-dimethyl-3-[2-(1,2,4-triazol-4-yl)ethyl]urea?
1,1-dimethyl-3-[2-(1,2,4-triazol-4-yl)ethyl]urea has a molecular weight of 183.22 g/mol, XLogP of -0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[2-(1,2,4-triazol-4-yl)ethyl]urea is sourced from PubChem (CID 20501564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).